[(E,9S)-pentacos-10-en-9-yl] acetate

C27H52O2 — CID 134916544

IUPAC[(E,9S)-pentacos-10-en-9-yl] acetate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CCCCCCCC)OC(C)=O
InChIInChI=1S/C27H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-11-9-7-5-2/h23,25,27H,4-22,24H2,1-3H3/b25-23+/t27-/m0/s1
InChIKeyXMCWHFWEEZYPPA-NOXIZGAZSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds22

About [(E,9S)-pentacos-10-en-9-yl] acetate

[(E,9S)-pentacos-10-en-9-yl] acetate (PubChem CID 134916544) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is [(E,9S)-pentacos-10-en-9-yl] acetate.

Molecular Properties

Compound Name[(E,9S)-pentacos-10-en-9-yl] acetate
PubChem CID134916544
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name[(E,9S)-pentacos-10-en-9-yl] acetate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CCCCCCCC)OC(C)=O
InChIInChI=1S/C27H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-11-9-7-5-2/h23,25,27H,4-22,24H2,1-3H3/b25-23+/t27-/m0/s1
InChIKeyXMCWHFWEEZYPPA-NOXIZGAZSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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

11-Tetradecenyl acetate, (11E)-
CID 5367650
11-Tetradecenyl acetate, (11Z)-
CID 5367692
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
11-Hexadecenyl acetate, (11Z)-
CID 5364711
Gossyplure
CID 5363265
5-hexylfuran-2(5H)-one
CID 102833
1-Nonen-3-ol, 3-acetate
CID 169364
Oleyl acetate
CID 5363289
(+-)-Massoia lactone
CID 39914

Frequently Asked Questions

What is the IUPAC name of [(E,9S)-pentacos-10-en-9-yl] acetate?
The IUPAC name of [(E,9S)-pentacos-10-en-9-yl] acetate (CID 134916544) is [(E,9S)-pentacos-10-en-9-yl] acetate.
What is the SMILES notation for [(E,9S)-pentacos-10-en-9-yl] acetate?
The canonical SMILES for [(E,9S)-pentacos-10-en-9-yl] acetate is CCCCCCCCCCCCCC/C=C/[C@H](CCCCCCCC)OC(C)=O.
What is the InChIKey of [(E,9S)-pentacos-10-en-9-yl] acetate?
The InChIKey is XMCWHFWEEZYPPA-NOXIZGAZSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-11-9-7-5-2/h23,25,27H,4-22,24H2,1-3H3/b25-23+/t27-/m0/s1.
What are the key properties of [(E,9S)-pentacos-10-en-9-yl] acetate?
[(E,9S)-pentacos-10-en-9-yl] acetate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,9S)-pentacos-10-en-9-yl] acetate is sourced from PubChem (CID 134916544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).