2-propylhept-6-enoyl 2-propylhept-6-enoate

C20H34O3 — CID 139914283

IUPAC2-propylhept-6-enoyl 2-propylhept-6-enoate
SMILESC=CCCCC(CCC)C(=O)OC(=O)C(CCC)CCCC=C
InChIInChI=1S/C20H34O3/c1-5-9-11-15-17(13-7-3)19(21)23-20(22)18(14-8-4)16-12-10-6-2/h5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyAABWHJQLQKYTMN-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.60
Rot. Bonds14

About 2-propylhept-6-enoyl 2-propylhept-6-enoate

2-propylhept-6-enoyl 2-propylhept-6-enoate (PubChem CID 139914283) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-propylhept-6-enoyl 2-propylhept-6-enoate.

Molecular Properties

Compound Name2-propylhept-6-enoyl 2-propylhept-6-enoate
PubChem CID139914283
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-propylhept-6-enoyl 2-propylhept-6-enoate
SMILESC=CCCCC(CCC)C(=O)OC(=O)C(CCC)CCCC=C
InChIInChI=1S/C20H34O3/c1-5-9-11-15-17(13-7-3)19(21)23-20(22)18(14-8-4)16-12-10-6-2/h5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyAABWHJQLQKYTMN-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-propylhept-6-enoyl 2-propylhept-6-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

2-propylpentanoyl 2-propylpentanoate
CID 10923624
2-propylnonanoyl 2-propylnonanoate
CID 54359138
[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
CID 175339992
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl 2-ethyloct-7-enoate
CID 175101308
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190
(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
CID 139914260
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
ethyl 2-(4-iodobutyl)hex-5-enoate
CID 164665131
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
(4S)-non-8-en-4-amine
CID 10678342

Frequently Asked Questions

What is the IUPAC name of 2-propylhept-6-enoyl 2-propylhept-6-enoate?
The IUPAC name of 2-propylhept-6-enoyl 2-propylhept-6-enoate (CID 139914283) is 2-propylhept-6-enoyl 2-propylhept-6-enoate.
What is the SMILES notation for 2-propylhept-6-enoyl 2-propylhept-6-enoate?
The canonical SMILES for 2-propylhept-6-enoyl 2-propylhept-6-enoate is C=CCCCC(CCC)C(=O)OC(=O)C(CCC)CCCC=C.
What is the InChIKey of 2-propylhept-6-enoyl 2-propylhept-6-enoate?
The InChIKey is AABWHJQLQKYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-9-11-15-17(13-7-3)19(21)23-20(22)18(14-8-4)16-12-10-6-2/h5-6,17-18H,1-2,7-16H2,3-4H3.
What are the key properties of 2-propylhept-6-enoyl 2-propylhept-6-enoate?
2-propylhept-6-enoyl 2-propylhept-6-enoate has a molecular weight of 322.49 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhept-6-enoyl 2-propylhept-6-enoate is sourced from PubChem (CID 139914283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).