2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane

C28H48OS — CID 11743563

IUPAC2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane
SMILESCC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
InChIKeySFOVLQYHQCMFTD-HAHXBMLTSA-N
MW432.76 g/mol
LogP9.21
Rot. Bonds16

About 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane (PubChem CID 11743563) has the molecular formula C28H48OS and a molecular weight of 432.76 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane
PubChem CID11743563
Molecular FormulaC28H48OS
Molecular Weight432.76 g/mol
Exact Mass432.34
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane
SMILESCC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
InChIKeySFOVLQYHQCMFTD-HAHXBMLTSA-N
XLogP9.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 59.21
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-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane (CID 11743563) is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane is CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane?
The InChIKey is SFOVLQYHQCMFTD-HAHXBMLTSA-N. The full InChI is InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+.
What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane has a molecular weight of 432.76 g/mol, XLogP of 9.21, 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-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methylpent-3-enylsulfanyl)pentadeca-3,7,11-trienyl]oxirane is sourced from PubChem (CID 11743563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).