2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane

C25H46O — CID 42608271

IUPAC2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane
SMILESC=CC(C)CCC(CC1OC1(C)CCCC(C)C)C(=C)CCCC(C)C
InChIInChI=1S/C25H46O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h9,19-21,23-24H,1,7,10-18H2,2-6,8H3
InChIKeyYOCDPWQZFQLBCY-UHFFFAOYSA-N
MW362.64 g/mol
LogP7.96
Rot. Bonds15

About 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane

2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane (PubChem CID 42608271) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane.

Molecular Properties

Compound Name2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane
PubChem CID42608271
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Name2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane
SMILESC=CC(C)CCC(CC1OC1(C)CCCC(C)C)C(=C)CCCC(C)C
InChIInChI=1S/C25H46O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h9,19-21,23-24H,1,7,10-18H2,2-6,8H3
InChIKeyYOCDPWQZFQLBCY-UHFFFAOYSA-N
XLogP7.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-3-(3-methyl-4-penten-1-yl)oxirane
CID 527249
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane
CID 44306333
Epoxycembrene A
CID 10859180
(1S,4E,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 11173749
(7R,8S)-cis-7,8-epoxy-2-methyloctadec-17-ene
CID 56936246
Sarcophytolide
CID 163108996
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane
CID 44368022
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
(2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 10025512
(1S,4E,6E,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 132938173
(2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
CID 162958827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane?
The IUPAC name of 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane (CID 42608271) is 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane.
What is the SMILES notation for 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane?
The canonical SMILES for 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane is C=CC(C)CCC(CC1OC1(C)CCCC(C)C)C(=C)CCCC(C)C.
What is the InChIKey of 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane?
The InChIKey is YOCDPWQZFQLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h9,19-21,23-24H,1,7,10-18H2,2-6,8H3.
What are the key properties of 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane?
2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane has a molecular weight of 362.64 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[7-methyl-3-methylidene-2-(3-methylpent-4-enyl)octyl]-2-(4-methylpentyl)oxirane is sourced from PubChem (CID 42608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).