(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione

C31H46O4 — CID 70848513

IUPAC(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione
SMILESC/C=C(/CCOCC1=CCCC=C1)C(=O)[C@H](CCC)CCCC(=O)C1=CCC(OC(C)(C)C)C=C1
InChIInChI=1S/C31H46O4/c1-6-12-27(30(33)25(7-2)21-22-34-23-24-13-9-8-10-14-24)15-11-16-29(32)26-17-19-28(20-18-26)35-31(3,4)5/h7,9,13-14,17-19,27-28H,6,8,10-12,15-16,20-23H2,1-5H3/b25-7-/t27-,28?/m1/s1
InChIKeyNTLUGNIPXIPYSI-YWNAPXDPSA-N
MW482.71 g/mol
LogP7.41
Rot. Bonds15

About (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione

(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione (PubChem CID 70848513) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione.

Molecular Properties

Compound Name(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione
PubChem CID70848513
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione
SMILESC/C=C(/CCOCC1=CCCC=C1)C(=O)[C@H](CCC)CCCC(=O)C1=CCC(OC(C)(C)C)C=C1
InChIInChI=1S/C31H46O4/c1-6-12-27(30(33)25(7-2)21-22-34-23-24-13-9-8-10-14-24)15-11-16-29(32)26-17-19-28(20-18-26)35-31(3,4)5/h7,9,13-14,17-19,27-28H,6,8,10-12,15-16,20-23H2,1-5H3/b25-7-/t27-,28?/m1/s1
InChIKeyNTLUGNIPXIPYSI-YWNAPXDPSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione?
The IUPAC name of (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione (CID 70848513) is (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione.
What is the SMILES notation for (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione?
The canonical SMILES for (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione is C/C=C(/CCOCC1=CCCC=C1)C(=O)[C@H](CCC)CCCC(=O)C1=CCC(OC(C)(C)C)C=C1.
What is the InChIKey of (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione?
The InChIKey is NTLUGNIPXIPYSI-YWNAPXDPSA-N. The full InChI is InChI=1S/C31H46O4/c1-6-12-27(30(33)25(7-2)21-22-34-23-24-13-9-8-10-14-24)15-11-16-29(32)26-17-19-28(20-18-26)35-31(3,4)5/h7,9,13-14,17-19,27-28H,6,8,10-12,15-16,20-23H2,1-5H3/b25-7-/t27-,28?/m1/s1.
What are the key properties of (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione?
(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione has a molecular weight of 482.71 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione is sourced from PubChem (CID 70848513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).