methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate

C17H24O3 — CID 132595570

IUPACmethyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
SMILESCCCC/C=C(\C(=O)OC)C(O)CCc1ccccc1
InChIInChI=1S/C17H24O3/c1-3-4-6-11-15(17(19)20-2)16(18)13-12-14-9-7-5-8-10-14/h5,7-11,16,18H,3-4,6,12-13H2,1-2H3/b15-11-
InChIKeyMOCFAODFRDHNIM-PTNGSMBKSA-N
MW276.38 g/mol
LogP3.27
Rot. Bonds8

About methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate

methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate (PubChem CID 132595570) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
PubChem CID132595570
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
SMILESCCCC/C=C(\C(=O)OC)C(O)CCc1ccccc1
InChIInChI=1S/C17H24O3/c1-3-4-6-11-15(17(19)20-2)16(18)13-12-14-9-7-5-8-10-14/h5,7-11,16,18H,3-4,6,12-13H2,1-2H3/b15-11-
InChIKeyMOCFAODFRDHNIM-PTNGSMBKSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (E)-2-benzyloct-2-enoate
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ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
3-hydroxy-1-phenylnonan-4-one
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methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl (E)-2-[benzyl(dimethyl)silyl]hept-2-enoate
CID 102362371
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
methyl (E)-2-phenyloct-2-enoate
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methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate?
The IUPAC name of methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate (CID 132595570) is methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate?
The canonical SMILES for methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate is CCCC/C=C(\C(=O)OC)C(O)CCc1ccccc1.
What is the InChIKey of methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate?
The InChIKey is MOCFAODFRDHNIM-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-6-11-15(17(19)20-2)16(18)13-12-14-9-7-5-8-10-14/h5,7-11,16,18H,3-4,6,12-13H2,1-2H3/b15-11-.
What are the key properties of methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate?
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate is sourced from PubChem (CID 132595570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).