7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene

C27H40O2 — CID 91228006

IUPAC7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene
SMILESC=C(CC(C=C(C)CC)OC)OC1=CC=CC(CC(C)CC2C=CCCC2)C=C1
InChIInChI=1S/C27H40O2/c1-6-21(2)19-27(28-5)20-23(4)29-26-14-10-13-25(15-16-26)18-22(3)17-24-11-8-7-9-12-24/h8,10-11,13-16,19,22,24-25,27H,4,6-7,9,12,17-18,20H2,1-3,5H3
InChIKeyOLDOASSEOFXCCX-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.68
Rot. Bonds11

About 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene

7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene (PubChem CID 91228006) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene
PubChem CID91228006
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene
SMILESC=C(CC(C=C(C)CC)OC)OC1=CC=CC(CC(C)CC2C=CCCC2)C=C1
InChIInChI=1S/C27H40O2/c1-6-21(2)19-27(28-5)20-23(4)29-26-14-10-13-25(15-16-26)18-22(3)17-24-11-8-7-9-12-24/h8,10-11,13-16,19,22,24-25,27H,4,6-7,9,12,17-18,20H2,1-3,5H3
InChIKeyOLDOASSEOFXCCX-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene?
The IUPAC name of 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene (CID 91228006) is 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene.
What is the SMILES notation for 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene?
The canonical SMILES for 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene is C=C(CC(C=C(C)CC)OC)OC1=CC=CC(CC(C)CC2C=CCCC2)C=C1.
What is the InChIKey of 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene?
The InChIKey is OLDOASSEOFXCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-6-21(2)19-27(28-5)20-23(4)29-26-14-10-13-25(15-16-26)18-22(3)17-24-11-8-7-9-12-24/h8,10-11,13-16,19,22,24-25,27H,4,6-7,9,12,17-18,20H2,1-3,5H3.
What are the key properties of 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene?
7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene has a molecular weight of 396.62 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyclohex-2-en-1-yl-2-methylpropyl)-3-(4-methoxy-6-methylocta-1,5-dien-2-yl)oxycyclohepta-1,3,5-triene is sourced from PubChem (CID 91228006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).