7-pentyltridecan-7-yl prop-2-enoate

C21H40O2 — CID 166072578

IUPAC7-pentyltridecan-7-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C21H40O2/c1-5-9-12-15-18-21(17-14-11-7-3,23-20(22)8-4)19-16-13-10-6-2/h8H,4-7,9-19H2,1-3H3
InChIKeyZBVRXMLFTBQFTF-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds16

About 7-pentyltridecan-7-yl prop-2-enoate

7-pentyltridecan-7-yl prop-2-enoate (PubChem CID 166072578) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 7-pentyltridecan-7-yl prop-2-enoate.

Molecular Properties

Compound Name7-pentyltridecan-7-yl prop-2-enoate
PubChem CID166072578
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name7-pentyltridecan-7-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C21H40O2/c1-5-9-12-15-18-21(17-14-11-7-3,23-20(22)8-4)19-16-13-10-6-2/h8H,4-7,9-19H2,1-3H3
InChIKeyZBVRXMLFTBQFTF-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-pentyltridecan-7-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyloctan-4-yl prop-2-enoate
CID 164546411
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
CID 151317239
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070

Frequently Asked Questions

What is the IUPAC name of 7-pentyltridecan-7-yl prop-2-enoate?
The IUPAC name of 7-pentyltridecan-7-yl prop-2-enoate (CID 166072578) is 7-pentyltridecan-7-yl prop-2-enoate.
What is the SMILES notation for 7-pentyltridecan-7-yl prop-2-enoate?
The canonical SMILES for 7-pentyltridecan-7-yl prop-2-enoate is C=CC(=O)OC(CCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 7-pentyltridecan-7-yl prop-2-enoate?
The InChIKey is ZBVRXMLFTBQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-9-12-15-18-21(17-14-11-7-3,23-20(22)8-4)19-16-13-10-6-2/h8H,4-7,9-19H2,1-3H3.
What are the key properties of 7-pentyltridecan-7-yl prop-2-enoate?
7-pentyltridecan-7-yl prop-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyltridecan-7-yl prop-2-enoate is sourced from PubChem (CID 166072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).