2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one

C18H30O2 — CID 70633369

IUPAC2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C/C(O)C1C(=O)CCCC1(C)C
InChIInChI=1S/C18H30O2/c1-13(2)8-6-9-14(3)12-16(20)17-15(19)10-7-11-18(17,4)5/h8,12,16-17,20H,6-7,9-11H2,1-5H3/b14-12+
InChIKeyKJGIWSKQGNAPLX-WYMLVPIESA-N
MW278.44 g/mol
LogP4.44
Rot. Bonds5

About 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one

2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one (PubChem CID 70633369) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one
PubChem CID70633369
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C/C(O)C1C(=O)CCCC1(C)C
InChIInChI=1S/C18H30O2/c1-13(2)8-6-9-14(3)12-16(20)17-15(19)10-7-11-18(17,4)5/h8,12,16-17,20H,6-7,9-11H2,1-5H3/b14-12+
InChIKeyKJGIWSKQGNAPLX-WYMLVPIESA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one (CID 70633369) is 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one is CC(C)=CCC/C(C)=C/C(O)C1C(=O)CCCC1(C)C.
What is the InChIKey of 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one?
The InChIKey is KJGIWSKQGNAPLX-WYMLVPIESA-N. The full InChI is InChI=1S/C18H30O2/c1-13(2)8-6-9-14(3)12-16(20)17-15(19)10-7-11-18(17,4)5/h8,12,16-17,20H,6-7,9-11H2,1-5H3/b14-12+.
What are the key properties of 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one?
2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 70633369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).