(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol

C20H38O2 — CID 67672202

IUPAC(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol
SMILESCCCCCCCC=CC1CCC(C)(C)C(OCC)C1CO
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-17-14-15-20(3,4)19(22-6-2)18(17)16-21/h12-13,17-19,21H,5-11,14-16H2,1-4H3
InChIKeyPTZYLSBOBIIIES-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.35
Rot. Bonds10

About (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol

(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol (PubChem CID 67672202) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol.

Molecular Properties

Compound Name(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol
PubChem CID67672202
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol
SMILESCCCCCCCC=CC1CCC(C)(C)C(OCC)C1CO
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-17-14-15-20(3,4)19(22-6-2)18(17)16-21/h12-13,17-19,21H,5-11,14-16H2,1-4H3
InChIKeyPTZYLSBOBIIIES-UHFFFAOYSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,6R)-2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methanol
CID 67805238
(2R,3R,4R)-2-methoxy-3-[[(1R,2R,6R)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethyl]-1,1-dimethyl-4-non-1-enylcyclohexane
CID 67804950
[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
CID 57274536
carbonic acid;1,1-dimethyl-2-non-1-enylcyclopropane
CID 70519875
cis-(1S,2R)-2-[(Z)-hept-1-enyl]cyclohexan-1-ol
CID 72704279
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
non-1-enylcyclopentane
CID 86065492
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol?
The IUPAC name of (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol (CID 67672202) is (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol.
What is the SMILES notation for (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol?
The canonical SMILES for (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol is CCCCCCCC=CC1CCC(C)(C)C(OCC)C1CO.
What is the InChIKey of (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol?
The InChIKey is PTZYLSBOBIIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-17-14-15-20(3,4)19(22-6-2)18(17)16-21/h12-13,17-19,21H,5-11,14-16H2,1-4H3.
What are the key properties of (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol?
(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol has a molecular weight of 310.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol is sourced from PubChem (CID 67672202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).