ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate

C28H48O2 — CID 142469277

IUPACethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
SMILESCC.CCCCCCCC/C=C\CC(CCCCCC)OC(=O)Cc1ccccc1
InChIInChI=1S/C26H42O2.C2H6/c1-3-5-7-9-10-11-12-13-18-22-25(21-17-8-6-4-2)28-26(27)23-24-19-15-14-16-20-24;1-2/h13-16,18-20,25H,3-12,17,21-23H2,1-2H3;1-2H3/b18-13-;
InChIKeyTZVKSBRADKMOJP-AAKIMCHBSA-N
MW416.69 g/mol
LogP8.83
Rot. Bonds17

About ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate

ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate (PubChem CID 142469277) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate.

Molecular Properties

Compound Nameethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
PubChem CID142469277
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Nameethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
SMILESCC.CCCCCCCC/C=C\CC(CCCCCC)OC(=O)Cc1ccccc1
InChIInChI=1S/C26H42O2.C2H6/c1-3-5-7-9-10-11-12-13-18-22-25(21-17-8-6-4-2)28-26(27)23-24-19-15-14-16-20-24;1-2/h13-16,18-20,25H,3-12,17,21-23H2,1-2H3;1-2H3/b18-13-;
InChIKeyTZVKSBRADKMOJP-AAKIMCHBSA-N
XLogP8.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 91395007
[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 25171466
[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
CID 135012358
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate
CID 171051975
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
2,4-dimethylpentane;2-methyldecane;(2E,4E)-6-methylhepta-2,4-diene;2-methylheptane;2-methylhexadecane;2-methylhexane;2-methylnonadecane;(Z)-18-methylnonadec-9-ene;(Z,7R)-18-methylnonadec-9-en-7-ol;[(Z,7R)-18-methylnonadec-9-en-7-yl] 2-phenylacetate;2-methylnonane;2-methyloctane;2-methylpentane;2-methyltridecane;2-methylundecane;(6E)-2,6,8-trimethylnona-2,6-diene
CID 162175446

Frequently Asked Questions

What is the IUPAC name of ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate?
The IUPAC name of ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate (CID 142469277) is ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate.
What is the SMILES notation for ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate?
The canonical SMILES for ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate is CC.CCCCCCCC/C=C\CC(CCCCCC)OC(=O)Cc1ccccc1.
What is the InChIKey of ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate?
The InChIKey is TZVKSBRADKMOJP-AAKIMCHBSA-N. The full InChI is InChI=1S/C26H42O2.C2H6/c1-3-5-7-9-10-11-12-13-18-22-25(21-17-8-6-4-2)28-26(27)23-24-19-15-14-16-20-24;1-2/h13-16,18-20,25H,3-12,17,21-23H2,1-2H3;1-2H3/b18-13-;.
What are the key properties of ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate?
ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate has a molecular weight of 416.69 g/mol, XLogP of 8.83, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate is sourced from PubChem (CID 142469277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).