(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid

C24H34O3 — CID 162827675

IUPAC(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid
SMILESC[C@H](C=O)CCCCCCC(/C=C/c1ccccc1)CCC/C=C/C(=O)O
InChIInChI=1S/C24H34O3/c1-21(20-25)12-6-2-3-7-13-22(16-10-5-11-17-24(26)27)18-19-23-14-8-4-9-15-23/h4,8-9,11,14-15,17-22H,2-3,5-7,10,12-13,16H2,1H3,(H,26,27)/b17-11+,19-18+/t21-,22?/m0/s1
InChIKeyQLLUYCSALJRPQW-UGKFEURMSA-N
MW370.53 g/mol
LogP6.30
Rot. Bonds15

About (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid

(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid (PubChem CID 162827675) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid.

Molecular Properties

Compound Name(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid
PubChem CID162827675
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid
SMILESC[C@H](C=O)CCCCCCC(/C=C/c1ccccc1)CCC/C=C/C(=O)O
InChIInChI=1S/C24H34O3/c1-21(20-25)12-6-2-3-7-13-22(16-10-5-11-17-24(26)27)18-19-23-14-8-4-9-15-23/h4,8-9,11,14-15,17-22H,2-3,5-7,10,12-13,16H2,1H3,(H,26,27)/b17-11+,19-18+/t21-,22?/m0/s1
InChIKeyQLLUYCSALJRPQW-UGKFEURMSA-N
XLogP6.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
CID 162985310
[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
CID 162794370
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
(E,10R)-10-hydroxyundec-2-enoic acid
CID 139031700
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
6-bromododec-1-enylbenzene
CID 158445223
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid?
The IUPAC name of (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid (CID 162827675) is (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid.
What is the SMILES notation for (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid?
The canonical SMILES for (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid is C[C@H](C=O)CCCCCCC(/C=C/c1ccccc1)CCC/C=C/C(=O)O.
What is the InChIKey of (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid?
The InChIKey is QLLUYCSALJRPQW-UGKFEURMSA-N. The full InChI is InChI=1S/C24H34O3/c1-21(20-25)12-6-2-3-7-13-22(16-10-5-11-17-24(26)27)18-19-23-14-8-4-9-15-23/h4,8-9,11,14-15,17-22H,2-3,5-7,10,12-13,16H2,1H3,(H,26,27)/b17-11+,19-18+/t21-,22?/m0/s1.
What are the key properties of (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid?
(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid has a molecular weight of 370.53 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid is sourced from PubChem (CID 162827675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).