[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate

C15H24O3S — CID 167430729

IUPAC[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate
SMILESCC1=CCC(C(C)(C)SC(=O)CCCOC=O)CC1
InChIInChI=1S/C15H24O3S/c1-12-6-8-13(9-7-12)15(2,3)19-14(17)5-4-10-18-11-16/h6,11,13H,4-5,7-10H2,1-3H3
InChIKeyZFKBMHNXYXEOSF-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.72
Rot. Bonds7

About [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate

[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate (PubChem CID 167430729) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate.

Molecular Properties

Compound Name[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate
PubChem CID167430729
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate
SMILESCC1=CCC(C(C)(C)SC(=O)CCCOC=O)CC1
InChIInChI=1S/C15H24O3S/c1-12-6-8-13(9-7-12)15(2,3)19-14(17)5-4-10-18-11-16/h6,11,13H,4-5,7-10H2,1-3H3
InChIKeyZFKBMHNXYXEOSF-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate?
The IUPAC name of [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate (CID 167430729) is [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate.
What is the SMILES notation for [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate?
The canonical SMILES for [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate is CC1=CCC(C(C)(C)SC(=O)CCCOC=O)CC1.
What is the InChIKey of [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate?
The InChIKey is ZFKBMHNXYXEOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-12-6-8-13(9-7-12)15(2,3)19-14(17)5-4-10-18-11-16/h6,11,13H,4-5,7-10H2,1-3H3.
What are the key properties of [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate?
[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate has a molecular weight of 284.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate is sourced from PubChem (CID 167430729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).