1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene

C25H48O3 — CID 150660055

IUPAC1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene
SMILESCCCCCCCCC(C1=CCCCC1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H48O3/c1-8-9-10-11-12-16-19-24(23-17-14-13-15-18-23)25(26-20(2)3,27-21(4)5)28-22(6)7/h17,20-22,24H,8-16,18-19H2,1-7H3
InChIKeyJDRXSHNWPVFMRF-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.78
Rot. Bonds15

About 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene

1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene (PubChem CID 150660055) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene.

Molecular Properties

Compound Name1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene
PubChem CID150660055
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene
SMILESCCCCCCCCC(C1=CCCCC1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H48O3/c1-8-9-10-11-12-16-19-24(23-17-14-13-15-18-23)25(26-20(2)3,27-21(4)5)28-22(6)7/h17,20-22,24H,8-16,18-19H2,1-7H3
InChIKeyJDRXSHNWPVFMRF-UHFFFAOYSA-N
XLogP7.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
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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Related Compounds

Isotridecane, 1,1'-[(3,7-dimethyl-6-octen-1-ylidene)bis(oxy)]bis-
CID 106157
(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
CID 162955790
5-[4-(Diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol
CID 139767872
1-Undecene, 11,11-bis((3,7-dimethyl-6-octenyl)oxy)-
CID 105589
1,3-Dioxane, 2-(3,7-dimethyl-6-octen-1-yl)-4,4,6-trimethyl-
CID 109477
4-(3-(1-Ethoxyethoxy)-1-methylenepropyl)-1-methylcyclohexene
CID 175289
Isotridecane, 1,1'-((3,6-dimethyl-2,6-octadien-1-ylidene)bis(oxy))bis-
CID 6437177
8-Hexadecene, 1,1-diethoxy-14-methyl-, (8Z)-
CID 20841393
Isotridecane, 1,1'-[(3,6-dimethyl-2,6-octadienylidene)bis(oxy)]bis-
CID 106159
2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
CID 90238747
2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
CID 90238858
(4S)-4-[(1S)-1-(methoxymethoxy)-2-methylpropyl]-2-methyloct-2-ene
CID 11032073

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene?
The IUPAC name of 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene (CID 150660055) is 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene.
What is the SMILES notation for 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene?
The canonical SMILES for 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene is CCCCCCCCC(C1=CCCCC1)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene?
The InChIKey is JDRXSHNWPVFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-8-9-10-11-12-16-19-24(23-17-14-13-15-18-23)25(26-20(2)3,27-21(4)5)28-22(6)7/h17,20-22,24H,8-16,18-19H2,1-7H3.
What are the key properties of 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene?
1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene has a molecular weight of 396.66 g/mol, XLogP of 7.78, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclohexene is sourced from PubChem (CID 150660055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).