2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane

C24H42O4 — CID 102465219

IUPAC2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
SMILESC=C(CCC(OC)OC)[C@H]1CC(C)(C)[C@@H]1CC/C(C)=C\CCC1(C)OCCO1
InChIInChI=1S/C24H42O4/c1-18(9-8-14-24(5)27-15-16-28-24)10-12-21-20(17-23(21,3)4)19(2)11-13-22(25-6)26-7/h9,20-22H,2,8,10-17H2,1,3-7H3/b18-9-/t20-,21-/m1/s1
InChIKeyJRFZUOOQOQAOCF-JJEOOVBVSA-N
MW394.60 g/mol
LogP5.87
Rot. Bonds12

About 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane

2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane (PubChem CID 102465219) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
PubChem CID102465219
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
SMILESC=C(CCC(OC)OC)[C@H]1CC(C)(C)[C@@H]1CC/C(C)=C\CCC1(C)OCCO1
InChIInChI=1S/C24H42O4/c1-18(9-8-14-24(5)27-15-16-28-24)10-12-21-20(17-23(21,3)4)19(2)11-13-22(25-6)26-7/h9,20-22H,2,8,10-17H2,1,3-7H3/b18-9-/t20-,21-/m1/s1
InChIKeyJRFZUOOQOQAOCF-JJEOOVBVSA-N
XLogP5.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-en-1-ol
CID 10559466
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-en-1-ol
CID 23260524
4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 102276758
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
CID 90239417
(2E,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dien-1-ol
CID 5366901
(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-prop-2-enylhepta-2,6-dienamide
CID 77014335
4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 162982466
2-methyl-2-(3-methylbut-3-enyl)-1,3-dioxolane
CID 130120416
2-but-3-enyl-2-methyl-1,3-dioxolane
CID 11768681

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane (CID 102465219) is 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane is C=C(CCC(OC)OC)[C@H]1CC(C)(C)[C@@H]1CC/C(C)=C\CCC1(C)OCCO1.
What is the InChIKey of 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The InChIKey is JRFZUOOQOQAOCF-JJEOOVBVSA-N. The full InChI is InChI=1S/C24H42O4/c1-18(9-8-14-24(5)27-15-16-28-24)10-12-21-20(17-23(21,3)4)19(2)11-13-22(25-6)26-7/h9,20-22H,2,8,10-17H2,1,3-7H3/b18-9-/t20-,21-/m1/s1.
What are the key properties of 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane has a molecular weight of 394.60 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 102465219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).