[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate

C18H24O3 — CID 96542911

IUPAC[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate
SMILESC#CCC[C@H](CC)OC(=O)C[C@@H](C)c1ccccc1OC
InChIInChI=1S/C18H24O3/c1-5-7-10-15(6-2)21-18(19)13-14(3)16-11-8-9-12-17(16)20-4/h1,8-9,11-12,14-15H,6-7,10,13H2,2-4H3/t14-,15+/m1/s1
InChIKeyCESXXTCMKNIMRV-CABCVRRESA-N
MW288.39 g/mol
LogP3.92
Rot. Bonds8

About [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate

[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate (PubChem CID 96542911) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Name[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate
PubChem CID96542911
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate
SMILESC#CCC[C@H](CC)OC(=O)C[C@@H](C)c1ccccc1OC
InChIInChI=1S/C18H24O3/c1-5-7-10-15(6-2)21-18(19)13-14(3)16-11-8-9-12-17(16)20-4/h1,8-9,11-12,14-15H,6-7,10,13H2,2-4H3/t14-,15+/m1/s1
InChIKeyCESXXTCMKNIMRV-CABCVRRESA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate with MolForge

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Related Compounds

propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854
1-methoxy-2-pent-4-yn-2-ylbenzene
CID 83929027
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
CID 115662879
N-(3-aminobutyl)-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119495811
N-(3-amino-4-methylpentyl)-3-(2-methoxyphenyl)-N-methylbutanamide;hydrochloride
CID 119658162
N-(2-aminoethyl)-3-(2-methoxyphenyl)butanamide
CID 119382744
1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
CID 102007298
N-[2-(ethylaminomethyl)phenyl]-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119439167
1-(1-hydroxypentan-3-yl)-3-[2-(2-methoxyphenyl)propyl]urea
CID 111455135
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700

Frequently Asked Questions

What is the IUPAC name of [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate?
The IUPAC name of [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate (CID 96542911) is [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate.
What is the SMILES notation for [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate?
The canonical SMILES for [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate is C#CCC[C@H](CC)OC(=O)C[C@@H](C)c1ccccc1OC.
What is the InChIKey of [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate?
The InChIKey is CESXXTCMKNIMRV-CABCVRRESA-N. The full InChI is InChI=1S/C18H24O3/c1-5-7-10-15(6-2)21-18(19)13-14(3)16-11-8-9-12-17(16)20-4/h1,8-9,11-12,14-15H,6-7,10,13H2,2-4H3/t14-,15+/m1/s1.
What are the key properties of [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate?
[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate has a molecular weight of 288.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 96542911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).