[(4S)-4-methylhexyl] prop-2-ynoate

C10H16O2 — CID 101018981

IUPAC[(4S)-4-methylhexyl] prop-2-ynoate
SMILESC#CC(=O)OCCC[C@@H](C)CC
InChIInChI=1S/C10H16O2/c1-4-9(3)7-6-8-12-10(11)5-2/h2,9H,4,6-8H2,1,3H3/t9-/m0/s1
InChIKeyZBQZIPYIXDHHNH-VIFPVBQESA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds5

About [(4S)-4-methylhexyl] prop-2-ynoate

[(4S)-4-methylhexyl] prop-2-ynoate (PubChem CID 101018981) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(4S)-4-methylhexyl] prop-2-ynoate.

Molecular Properties

Compound Name[(4S)-4-methylhexyl] prop-2-ynoate
PubChem CID101018981
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(4S)-4-methylhexyl] prop-2-ynoate
SMILESC#CC(=O)OCCC[C@@H](C)CC
InChIInChI=1S/C10H16O2/c1-4-9(3)7-6-8-12-10(11)5-2/h2,9H,4,6-8H2,1,3H3/t9-/m0/s1
InChIKeyZBQZIPYIXDHHNH-VIFPVBQESA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
4-methylhexyl prop-2-enoate
CID 58980362
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
4-prop-2-ynoyloxybutanoic acid
CID 138460140
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
tricosyl 12-methyltetradecanoate
CID 134812031
hexadecyl 12-methyltetradecanoate
CID 134812024
bis(3-methylpentyl) pentanedioate
CID 91706840
4-hydroxyhexyl 2-hydroxypropanoate
CID 87122332

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methylhexyl] prop-2-ynoate?
The IUPAC name of [(4S)-4-methylhexyl] prop-2-ynoate (CID 101018981) is [(4S)-4-methylhexyl] prop-2-ynoate.
What is the SMILES notation for [(4S)-4-methylhexyl] prop-2-ynoate?
The canonical SMILES for [(4S)-4-methylhexyl] prop-2-ynoate is C#CC(=O)OCCC[C@@H](C)CC.
What is the InChIKey of [(4S)-4-methylhexyl] prop-2-ynoate?
The InChIKey is ZBQZIPYIXDHHNH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O2/c1-4-9(3)7-6-8-12-10(11)5-2/h2,9H,4,6-8H2,1,3H3/t9-/m0/s1.
What are the key properties of [(4S)-4-methylhexyl] prop-2-ynoate?
[(4S)-4-methylhexyl] prop-2-ynoate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methylhexyl] prop-2-ynoate is sourced from PubChem (CID 101018981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).