(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one

C31H54O2 — CID 150162727

IUPAC(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
SMILESCCCCCCCCCCCCCCCCOC/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIInChI=1S/C31H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33-27-29-21-19-20-28(2)30(32)23-25-31(3,4)24-22-29/h20,22-23,25H,5-19,21,24,26-27H2,1-4H3/b25-23+,28-20+,29-22-
InChIKeyFHTVEYZQXFKNMF-UPJIYKOPSA-N
MW458.77 g/mol
LogP9.69
Rot. Bonds17

About (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one

(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one (PubChem CID 150162727) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
PubChem CID150162727
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
SMILESCCCCCCCCCCCCCCCCOC/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIInChI=1S/C31H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33-27-29-21-19-20-28(2)30(32)23-25-31(3,4)24-22-29/h20,22-23,25H,5-19,21,24,26-27H2,1-4H3/b25-23+,28-20+,29-22-
InChIKeyFHTVEYZQXFKNMF-UPJIYKOPSA-N
XLogP9.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one with MolForge

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Related Compounds

5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
CID 150457207
1-(decoxymethyl)cyclohexa-1,4-diene
CID 57118172
2-methyl-5-(octoxymethyl)furan
CID 21314380
1-hexylcyclobutene
CID 86205685
5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene
CID 139905552
5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
CID 123565509
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
4-(hexoxymethyl)phenol
CID 14816980
1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The IUPAC name of (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one (CID 150162727) is (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one.
What is the SMILES notation for (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The canonical SMILES for (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one is CCCCCCCCCCCCCCCCOC/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1.
What is the InChIKey of (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The InChIKey is FHTVEYZQXFKNMF-UPJIYKOPSA-N. The full InChI is InChI=1S/C31H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33-27-29-21-19-20-28(2)30(32)23-25-31(3,4)24-22-29/h20,22-23,25H,5-19,21,24,26-27H2,1-4H3/b25-23+,28-20+,29-22-.
What are the key properties of (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one has a molecular weight of 458.77 g/mol, XLogP of 9.69, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one is sourced from PubChem (CID 150162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).