[(3S)-3-methylpentyl] prop-2-ynoate

C9H14O2 — CID 101053200

IUPAC[(3S)-3-methylpentyl] prop-2-ynoate
SMILESC#CC(=O)OCC[C@@H](C)CC
InChIInChI=1S/C9H14O2/c1-4-8(3)6-7-11-9(10)5-2/h2,8H,4,6-7H2,1,3H3/t8-/m0/s1
InChIKeyDKQPVXJGXJAANO-QMMMGPOBSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds4

About [(3S)-3-methylpentyl] prop-2-ynoate

[(3S)-3-methylpentyl] prop-2-ynoate (PubChem CID 101053200) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is [(3S)-3-methylpentyl] prop-2-ynoate.

Molecular Properties

Compound Name[(3S)-3-methylpentyl] prop-2-ynoate
PubChem CID101053200
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name[(3S)-3-methylpentyl] prop-2-ynoate
SMILESC#CC(=O)OCC[C@@H](C)CC
InChIInChI=1S/C9H14O2/c1-4-8(3)6-7-11-9(10)5-2/h2,8H,4,6-7H2,1,3H3/t8-/m0/s1
InChIKeyDKQPVXJGXJAANO-QMMMGPOBSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
3-methylpentyl 2-methylbutanoate
CID 3019319
bis(3-methylpentyl) pentanedioate
CID 91706840
ethyl prop-2-ynoate
CID 12182
2-(3-methylpentoxy)-2-oxoethanesulfinic acid
CID 91116076
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075
ethane;3-ethylhexane;ethyl prop-2-ynoate
CID 155684884
2-bromoethyl prop-2-ynoate
CID 13117531

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpentyl] prop-2-ynoate?
The IUPAC name of [(3S)-3-methylpentyl] prop-2-ynoate (CID 101053200) is [(3S)-3-methylpentyl] prop-2-ynoate.
What is the SMILES notation for [(3S)-3-methylpentyl] prop-2-ynoate?
The canonical SMILES for [(3S)-3-methylpentyl] prop-2-ynoate is C#CC(=O)OCC[C@@H](C)CC.
What is the InChIKey of [(3S)-3-methylpentyl] prop-2-ynoate?
The InChIKey is DKQPVXJGXJAANO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8(3)6-7-11-9(10)5-2/h2,8H,4,6-7H2,1,3H3/t8-/m0/s1.
What are the key properties of [(3S)-3-methylpentyl] prop-2-ynoate?
[(3S)-3-methylpentyl] prop-2-ynoate has a molecular weight of 154.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpentyl] prop-2-ynoate is sourced from PubChem (CID 101053200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).