pentadecan-2-yl but-3-enoate

C19H36O2 — CID 22764806

IUPACpentadecan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)CCCCCCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-18(3)21-19(20)16-5-2/h5,18H,2,4,6-17H2,1,3H3
InChIKeyPAUGQKVZPBJQFW-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About pentadecan-2-yl but-3-enoate

pentadecan-2-yl but-3-enoate (PubChem CID 22764806) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is pentadecan-2-yl but-3-enoate.

Molecular Properties

Compound Namepentadecan-2-yl but-3-enoate
PubChem CID22764806
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namepentadecan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)CCCCCCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-18(3)21-19(20)16-5-2/h5,18H,2,4,6-17H2,1,3H3
InChIKeyPAUGQKVZPBJQFW-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yl but-3-enoate?
The IUPAC name of pentadecan-2-yl but-3-enoate (CID 22764806) is pentadecan-2-yl but-3-enoate.
What is the SMILES notation for pentadecan-2-yl but-3-enoate?
The canonical SMILES for pentadecan-2-yl but-3-enoate is C=CCC(=O)OC(C)CCCCCCCCCCCCC.
What is the InChIKey of pentadecan-2-yl but-3-enoate?
The InChIKey is PAUGQKVZPBJQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-18(3)21-19(20)16-5-2/h5,18H,2,4,6-17H2,1,3H3.
What are the key properties of pentadecan-2-yl but-3-enoate?
pentadecan-2-yl but-3-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl but-3-enoate is sourced from PubChem (CID 22764806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).