(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane

C24H40O2 — CID 15479484

IUPAC(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
SMILESC=CCC(C)(C)[C@]1(CCCC)OC(C)(C)O[C@H]1C1=CCCCC1(C)C=C
InChIInChI=1S/C24H40O2/c1-9-12-18-24(21(4,5)16-10-2)20(25-22(6,7)26-24)19-15-13-14-17-23(19,8)11-3/h10-11,15,20H,2-3,9,12-14,16-18H2,1,4-8H3/t20-,23?,24+/m0/s1
InChIKeyTYUFTYMGUHPGQW-OTHQKOMUSA-N
MW360.58 g/mol
LogP6.97
Rot. Bonds8

About (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane

(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane (PubChem CID 15479484) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
PubChem CID15479484
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
SMILESC=CCC(C)(C)[C@]1(CCCC)OC(C)(C)O[C@H]1C1=CCCCC1(C)C=C
InChIInChI=1S/C24H40O2/c1-9-12-18-24(21(4,5)16-10-2)20(25-22(6,7)26-24)19-15-13-14-17-23(19,8)11-3/h10-11,15,20H,2-3,9,12-14,16-18H2,1,4-8H3/t20-,23?,24+/m0/s1
InChIKeyTYUFTYMGUHPGQW-OTHQKOMUSA-N
XLogP6.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
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 (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane (CID 15479484) is (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane is C=CCC(C)(C)[C@]1(CCCC)OC(C)(C)O[C@H]1C1=CCCCC1(C)C=C.
What is the InChIKey of (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane?
The InChIKey is TYUFTYMGUHPGQW-OTHQKOMUSA-N. The full InChI is InChI=1S/C24H40O2/c1-9-12-18-24(21(4,5)16-10-2)20(25-22(6,7)26-24)19-15-13-14-17-23(19,8)11-3/h10-11,15,20H,2-3,9,12-14,16-18H2,1,4-8H3/t20-,23?,24+/m0/s1.
What are the key properties of (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane?
(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane has a molecular weight of 360.58 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane is sourced from PubChem (CID 15479484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).