(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid

C64H68O15 — CID 134255015

IUPAC(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid
SMILESC=C/C=C(\CCC(C/C=C(/C=C\CC)C(=O)O)OC(COC(=O)C=C)COc1ccc(C2(c3ccc(C(C)(C)OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C64H68O15/c1-7-11-19-43(60(69)70)27-35-48(34-26-42(18-8-2)59(67)68)78-49(39-75-57(65)9-3)38-74-47-36-32-46(33-37-47)64(55-24-16-14-20-51(55)52-21-15-17-25-56(52)64)45-30-28-44(29-31-45)63(5,6)77-41-50(40-76-58(66)10-4)79-62(73)54-23-13-12-22-53(54)61(71)72/h8-21,24-25,27-33,36-37,48-50,53-54H,2-4,7,22-23,26,34-35,38-41H2,1,5-6H3,(H,67,68)(H,69,70)(H,71,72)/b19-11-,42-18+,43-27-
InChIKeyOEGBHYZUAFNLBS-YUAGJZNTSA-N
MW1077.23 g/mol
LogP10.82
Rot. Bonds30

About (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid

(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid (PubChem CID 134255015) has the molecular formula C64H68O15 and a molecular weight of 1077.23 g/mol. Its IUPAC name is (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid.

Molecular Properties

Compound Name(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid
PubChem CID134255015
Molecular FormulaC64H68O15
Molecular Weight1077.23 g/mol
Exact Mass1076.46
IUPAC Name(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid
SMILESC=C/C=C(\CCC(C/C=C(/C=C\CC)C(=O)O)OC(COC(=O)C=C)COc1ccc(C2(c3ccc(C(C)(C)OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C64H68O15/c1-7-11-19-43(60(69)70)27-35-48(34-26-42(18-8-2)59(67)68)78-49(39-75-57(65)9-3)38-74-47-36-32-46(33-37-47)64(55-24-16-14-20-51(55)52-21-15-17-25-56(52)64)45-30-28-44(29-31-45)63(5,6)77-41-50(40-76-58(66)10-4)79-62(73)54-23-13-12-22-53(54)61(71)72/h8-21,24-25,27-33,36-37,48-50,53-54H,2-4,7,22-23,26,34-35,38-41H2,1,5-6H3,(H,67,68)(H,69,70)(H,71,72)/b19-11-,42-18+,43-27-
InChIKeyOEGBHYZUAFNLBS-YUAGJZNTSA-N
XLogP10.82
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid?
The IUPAC name of (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid (CID 134255015) is (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid.
What is the SMILES notation for (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid?
The canonical SMILES for (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid is C=C/C=C(\CCC(C/C=C(/C=C\CC)C(=O)O)OC(COC(=O)C=C)COc1ccc(C2(c3ccc(C(C)(C)OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)C(=O)O.
What is the InChIKey of (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid?
The InChIKey is OEGBHYZUAFNLBS-YUAGJZNTSA-N. The full InChI is InChI=1S/C64H68O15/c1-7-11-19-43(60(69)70)27-35-48(34-26-42(18-8-2)59(67)68)78-49(39-75-57(65)9-3)38-74-47-36-32-46(33-37-47)64(55-24-16-14-20-51(55)52-21-15-17-25-56(52)64)45-30-28-44(29-31-45)63(5,6)77-41-50(40-76-58(66)10-4)79-62(73)54-23-13-12-22-53(54)61(71)72/h8-21,24-25,27-33,36-37,48-50,53-54H,2-4,7,22-23,26,34-35,38-41H2,1,5-6H3,(H,67,68)(H,69,70)(H,71,72)/b19-11-,42-18+,43-27-.
What are the key properties of (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid?
(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid has a molecular weight of 1077.23 g/mol, XLogP of 10.82, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid is sourced from PubChem (CID 134255015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).