(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol

C16H30O3 — CID 11701752

IUPAC(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol
SMILESCOC(CCCC/C=C1/CC(C)(C)CC[C@@H]1O)OC
InChIInChI=1S/C16H30O3/c1-16(2)11-10-14(17)13(12-16)8-6-5-7-9-15(18-3)19-4/h8,14-15,17H,5-7,9-12H2,1-4H3/b13-8-/t14-/m0/s1
InChIKeyMKGUFSMMWKHMJI-MQJVFOOVSA-N
MW270.41 g/mol
LogP3.66
Rot. Bonds7

About (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol

(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol (PubChem CID 11701752) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol
PubChem CID11701752
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol
SMILESCOC(CCCC/C=C1/CC(C)(C)CC[C@@H]1O)OC
InChIInChI=1S/C16H30O3/c1-16(2)11-10-14(17)13(12-16)8-6-5-7-9-15(18-3)19-4/h8,14-15,17H,5-7,9-12H2,1-4H3/b13-8-/t14-/m0/s1
InChIKeyMKGUFSMMWKHMJI-MQJVFOOVSA-N
XLogP3.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol (CID 11701752) is (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol is COC(CCCC/C=C1/CC(C)(C)CC[C@@H]1O)OC.
What is the InChIKey of (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol?
The InChIKey is MKGUFSMMWKHMJI-MQJVFOOVSA-N. The full InChI is InChI=1S/C16H30O3/c1-16(2)11-10-14(17)13(12-16)8-6-5-7-9-15(18-3)19-4/h8,14-15,17H,5-7,9-12H2,1-4H3/b13-8-/t14-/m0/s1.
What are the key properties of (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol?
(1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol has a molecular weight of 270.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z)-2-(6,6-dimethoxyhexylidene)-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 11701752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).