6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

C21H38O2S — CID 178071833

IUPAC6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC(C)CCCCCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C21H38O2S/c1-16(2)9-7-6-8-13-23-21(22)12-14-24-20-15-19(17(3)4)11-10-18(20)5/h15-18,20H,6-14H2,1-5H3
InChIKeyQADXVRMJLQMYCB-UHFFFAOYSA-N
MW354.60 g/mol
LogP6.25
Rot. Bonds11

About 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 178071833) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Name6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID178071833
Molecular FormulaC21H38O2S
Molecular Weight354.60 g/mol
Exact Mass354.26
IUPAC Name6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCC(C)CCCCCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C21H38O2S/c1-16(2)9-7-6-8-13-23-21(22)12-14-24-20-15-19(17(3)4)11-10-18(20)5/h15-18,20H,6-14H2,1-5H3
InChIKeyQADXVRMJLQMYCB-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071850
ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071881
10-hydroxydecyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571450
9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
CID 121342282
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 178071833) is 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is CC(C)CCCCCOC(=O)CCSC1C=C(C(C)C)CCC1C.
What is the InChIKey of 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is QADXVRMJLQMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S/c1-16(2)9-7-6-8-13-23-21(22)12-14-24-20-15-19(17(3)4)11-10-18(20)5/h15-18,20H,6-14H2,1-5H3.
What are the key properties of 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 354.60 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).