heptyl hept-6-enoate

C14H26O2 — CID 129220829

IUPACheptyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h4H,2-3,5-13H2,1H3
InChIKeyKFWFICCSBYSXPM-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds11

About heptyl hept-6-enoate

heptyl hept-6-enoate (PubChem CID 129220829) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is heptyl hept-6-enoate.

Molecular Properties

Compound Nameheptyl hept-6-enoate
PubChem CID129220829
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameheptyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h4H,2-3,5-13H2,1H3
InChIKeyKFWFICCSBYSXPM-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
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'}

Analyze heptyl hept-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

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
ethane;hexyl dec-9-enoate
CID 142461660
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
CID 91706418
but-3-enyl heptanoate
CID 539056
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
hexadec-9-enyl decanoate
CID 54234021
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592

Frequently Asked Questions

What is the IUPAC name of heptyl hept-6-enoate?
The IUPAC name of heptyl hept-6-enoate (CID 129220829) is heptyl hept-6-enoate.
What is the SMILES notation for heptyl hept-6-enoate?
The canonical SMILES for heptyl hept-6-enoate is C=CCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl hept-6-enoate?
The InChIKey is KFWFICCSBYSXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h4H,2-3,5-13H2,1H3.
What are the key properties of heptyl hept-6-enoate?
heptyl hept-6-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl hept-6-enoate is sourced from PubChem (CID 129220829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).