(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione

C34H46O4 — CID 142218902

IUPAC(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione
SMILESC=C/C(=C\C=C\C(=O)/C=C/C=C(\C=C)C(C)(C)C)C(=O)C(=C)/C=C\C(=C)OC1CCC(OC(C)(C)C)CC1
InChIInChI=1S/C34H46O4/c1-11-27(15-13-17-29(35)18-14-16-28(12-2)33(5,6)7)32(36)25(3)19-20-26(4)37-30-21-23-31(24-22-30)38-34(8,9)10/h11-20,30-31H,1-4,21-24H2,5-10H3/b17-13+,18-14+,20-19-,27-15+,28-16+
InChIKeyQJWLTXNUKRJEBQ-JVCUVVLMSA-N
MW518.74 g/mol
LogP8.28
Rot. Bonds13

About (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione

(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione (PubChem CID 142218902) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione.

Molecular Properties

Compound Name(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione
PubChem CID142218902
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione
SMILESC=C/C(=C\C=C\C(=O)/C=C/C=C(\C=C)C(C)(C)C)C(=O)C(=C)/C=C\C(=C)OC1CCC(OC(C)(C)C)CC1
InChIInChI=1S/C34H46O4/c1-11-27(15-13-17-29(35)18-14-16-28(12-2)33(5,6)7)32(36)25(3)19-20-26(4)37-30-21-23-31(24-22-30)38-34(8,9)10/h11-20,30-31H,1-4,21-24H2,5-10H3/b17-13+,18-14+,20-19-,27-15+,28-16+
InChIKeyQJWLTXNUKRJEBQ-JVCUVVLMSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione with MolForge

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Related Compounds

ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145108829

Frequently Asked Questions

What is the IUPAC name of (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione?
The IUPAC name of (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione (CID 142218902) is (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione.
What is the SMILES notation for (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione?
The canonical SMILES for (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione is C=C/C(=C\C=C\C(=O)/C=C/C=C(\C=C)C(C)(C)C)C(=O)C(=C)/C=C\C(=C)OC1CCC(OC(C)(C)C)CC1.
What is the InChIKey of (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione?
The InChIKey is QJWLTXNUKRJEBQ-JVCUVVLMSA-N. The full InChI is InChI=1S/C34H46O4/c1-11-27(15-13-17-29(35)18-14-16-28(12-2)33(5,6)7)32(36)25(3)19-20-26(4)37-30-21-23-31(24-22-30)38-34(8,9)10/h11-20,30-31H,1-4,21-24H2,5-10H3/b17-13+,18-14+,20-19-,27-15+,28-16+.
What are the key properties of (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione?
(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione has a molecular weight of 518.74 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione is sourced from PubChem (CID 142218902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).