(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene

C12H22O — CID 155733691

IUPAC(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
SMILESCCCOCC1CCC(C)=C[C@@H]1C
InChIInChI=1S/C12H22O/c1-4-7-13-9-12-6-5-10(2)8-11(12)3/h8,11-12H,4-7,9H2,1-3H3/t11-,12?/m0/s1
InChIKeyIDRFDOCENHEVHC-PXYINDEMSA-N
MW182.31 g/mol
LogP3.41
Rot. Bonds4

About (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene

(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene (PubChem CID 155733691) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
PubChem CID155733691
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
SMILESCCCOCC1CCC(C)=C[C@@H]1C
InChIInChI=1S/C12H22O/c1-4-7-13-9-12-6-5-10(2)8-11(12)3/h8,11-12H,4-7,9H2,1-3H3/t11-,12?/m0/s1
InChIKeyIDRFDOCENHEVHC-PXYINDEMSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene?
The IUPAC name of (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene (CID 155733691) is (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene.
What is the SMILES notation for (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene?
The canonical SMILES for (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene is CCCOCC1CCC(C)=C[C@@H]1C.
What is the InChIKey of (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene?
The InChIKey is IDRFDOCENHEVHC-PXYINDEMSA-N. The full InChI is InChI=1S/C12H22O/c1-4-7-13-9-12-6-5-10(2)8-11(12)3/h8,11-12H,4-7,9H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene?
(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene is sourced from PubChem (CID 155733691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).