1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane

C27H44F2O — CID 143776904

IUPAC1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCCC)CC1
InChIInChI=1S/C27H44F2O/c1-8-10-11-19(3)20(4)12-13-21(5)22(6)26(28)27(29)23(7)30-18-25-16-14-24(9-2)15-17-25/h9,19-21,24-25H,2,6-8,10-18H2,1,3-5H3/b27-26-
InChIKeyVRLLJGDCPPJZQU-RQZHXJHFSA-N
MW422.64 g/mol
LogP9.09
Rot. Bonds14

About 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane

1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane (PubChem CID 143776904) has the molecular formula C27H44F2O and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane
PubChem CID143776904
Molecular FormulaC27H44F2O
Molecular Weight422.64 g/mol
Exact Mass422.34
IUPAC Name1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCCC)CC1
InChIInChI=1S/C27H44F2O/c1-8-10-11-19(3)20(4)12-13-21(5)22(6)26(28)27(29)23(7)30-18-25-16-14-24(9-2)15-17-25/h9,19-21,24-25H,2,6-8,10-18H2,1,3-5H3/b27-26-
InChIKeyVRLLJGDCPPJZQU-RQZHXJHFSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The IUPAC name of 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane (CID 143776904) is 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane.
What is the SMILES notation for 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The canonical SMILES for 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane is C=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCCC)CC1.
What is the InChIKey of 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The InChIKey is VRLLJGDCPPJZQU-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H44F2O/c1-8-10-11-19(3)20(4)12-13-21(5)22(6)26(28)27(29)23(7)30-18-25-16-14-24(9-2)15-17-25/h9,19-21,24-25H,2,6-8,10-18H2,1,3-5H3/b27-26-.
What are the key properties of 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane?
1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane has a molecular weight of 422.64 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3,4-difluoro-6,9,10-trimethyl-5-methylidenetetradeca-1,3-dien-2-yl]oxymethyl]-4-ethenylcyclohexane is sourced from PubChem (CID 143776904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).