(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one

C28H40O3 — CID 90816799

IUPAC(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one
SMILESC=C1CC(CC2=CC=C(C(=O)/C=C(/CC=CC)CCC)CC2)=CCC(OC)CC1OC
InChIInChI=1S/C28H40O3/c1-6-8-10-22(9-7-2)19-27(29)25-14-11-23(12-15-25)18-24-13-16-26(30-4)20-28(31-5)21(3)17-24/h6,8,11,13-14,19,26,28H,3,7,9-10,12,15-18,20H2,1-2,4-5H3/b8-6?,22-19+,24-13?
InChIKeyFYVBEQNTWOFTSM-NCLZWFLWSA-N
MW424.63 g/mol
LogP6.98
Rot. Bonds10

About (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one

(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one (PubChem CID 90816799) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one.

Molecular Properties

Compound Name(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one
PubChem CID90816799
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one
SMILESC=C1CC(CC2=CC=C(C(=O)/C=C(/CC=CC)CCC)CC2)=CCC(OC)CC1OC
InChIInChI=1S/C28H40O3/c1-6-8-10-22(9-7-2)19-27(29)25-14-11-23(12-15-25)18-24-13-16-26(30-4)20-28(31-5)21(3)17-24/h6,8,11,13-14,19,26,28H,3,7,9-10,12,15-18,20H2,1-2,4-5H3/b8-6?,22-19+,24-13?
InChIKeyFYVBEQNTWOFTSM-NCLZWFLWSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one?
The IUPAC name of (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one (CID 90816799) is (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one.
What is the SMILES notation for (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one?
The canonical SMILES for (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one is C=C1CC(CC2=CC=C(C(=O)/C=C(/CC=CC)CCC)CC2)=CCC(OC)CC1OC.
What is the InChIKey of (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one?
The InChIKey is FYVBEQNTWOFTSM-NCLZWFLWSA-N. The full InChI is InChI=1S/C28H40O3/c1-6-8-10-22(9-7-2)19-27(29)25-14-11-23(12-15-25)18-24-13-16-26(30-4)20-28(31-5)21(3)17-24/h6,8,11,13-14,19,26,28H,3,7,9-10,12,15-18,20H2,1-2,4-5H3/b8-6?,22-19+,24-13?.
What are the key properties of (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one?
(2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one has a molecular weight of 424.63 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-[(4,6-dimethoxy-7-methylidenecycloocten-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-propylhepta-2,5-dien-1-one is sourced from PubChem (CID 90816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).