methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate

C31H58O4 — CID 162998693

IUPACmethyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m1/s1
InChIKeyRTQSGVCMOOHGNW-ZMXVDIFESA-N
MW494.80 g/mol
LogP9.03
Rot. Bonds26

About methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate

methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate (PubChem CID 162998693) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
PubChem CID162998693
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Namemethyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m1/s1
InChIKeyRTQSGVCMOOHGNW-ZMXVDIFESA-N
XLogP9.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
CID 14352588
methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
CID 75108466
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
CID 15211626
methyl (E)-2-methylhept-2-enoate
CID 13122847
(E)-N-ethyl-2-methylnon-2-enamide
CID 87136870

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate?
The IUPAC name of methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate (CID 162998693) is methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate.
What is the SMILES notation for methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate?
The canonical SMILES for methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O.
What is the InChIKey of methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate?
The InChIKey is RTQSGVCMOOHGNW-ZMXVDIFESA-N. The full InChI is InChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m1/s1.
What are the key properties of methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate?
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate has a molecular weight of 494.80 g/mol, XLogP of 9.03, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate is sourced from PubChem (CID 162998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).