[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate

C25H46O2 — CID 118117975

IUPAC[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)C(CCC)CCCC/C=C/CC
InChIInChI=1S/C25H46O2/c1-5-9-11-13-15-17-19-22-24(27-25(26)8-4)23(20-7-3)21-18-16-14-12-10-6-2/h8,10,12,23-24H,4-7,9,11,13-22H2,1-3H3/b12-10+
InChIKeyRWTGDKDXACCMLN-ZRDIBKRKSA-N
MW378.64 g/mol
LogP8.17
Rot. Bonds19

About [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate

[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate (PubChem CID 118117975) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
PubChem CID118117975
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)C(CCC)CCCC/C=C/CC
InChIInChI=1S/C25H46O2/c1-5-9-11-13-15-17-19-22-24(27-25(26)8-4)23(20-7-3)21-18-16-14-12-10-6-2/h8,10,12,23-24H,4-7,9,11,13-22H2,1-3H3/b12-10+
InChIKeyRWTGDKDXACCMLN-ZRDIBKRKSA-N
XLogP8.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.17
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-tricos-8-en-7-yl] prop-2-enoate
CID 22066051
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
CID 174315980
[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate
CID 166796278
pentadecan-4-yl prop-2-enoate
CID 543287
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid
CID 88522335
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
CID 154144379
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843

Frequently Asked Questions

What is the IUPAC name of [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate?
The IUPAC name of [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate (CID 118117975) is [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate.
What is the SMILES notation for [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate?
The canonical SMILES for [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate is C=CC(=O)OC(CCCCCCCCC)C(CCC)CCCC/C=C/CC.
What is the InChIKey of [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate?
The InChIKey is RWTGDKDXACCMLN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H46O2/c1-5-9-11-13-15-17-19-22-24(27-25(26)8-4)23(20-7-3)21-18-16-14-12-10-6-2/h8,10,12,23-24H,4-7,9,11,13-22H2,1-3H3/b12-10+.
What are the key properties of [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate?
[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate has a molecular weight of 378.64 g/mol, XLogP of 8.17, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate is sourced from PubChem (CID 118117975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).