2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane

C29H50OS — CID 10765813

IUPAC2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+
InChIKeyGEVBRBRQHZECDC-VPTOSAMDSA-N
MW446.79 g/mol
LogP9.60
Rot. Bonds16

About 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane

2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane (PubChem CID 10765813) has the molecular formula C29H50OS and a molecular weight of 446.79 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane
PubChem CID10765813
Molecular FormulaC29H50OS
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+
InChIKeyGEVBRBRQHZECDC-VPTOSAMDSA-N
XLogP9.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane (CID 10765813) is 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane?
The InChIKey is GEVBRBRQHZECDC-VPTOSAMDSA-N. The full InChI is InChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane?
2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane has a molecular weight of 446.79 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-methyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanyloct-3-enyl]oxirane is sourced from PubChem (CID 10765813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).