hept-6-enyl hexacosanoate

C33H64O2 — CID 102118795

IUPAChept-6-enyl hexacosanoate
SMILESC=CCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33(34)35-32-30-28-8-6-4-2/h4H,2-3,5-32H2,1H3
InChIKeyQRYGKUNIXXGCSQ-UHFFFAOYSA-N
MW492.87 g/mol
LogP11.66
Rot. Bonds30

About hept-6-enyl hexacosanoate

hept-6-enyl hexacosanoate (PubChem CID 102118795) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is hept-6-enyl hexacosanoate.

Molecular Properties

Compound Namehept-6-enyl hexacosanoate
PubChem CID102118795
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Namehept-6-enyl hexacosanoate
SMILESC=CCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33(34)35-32-30-28-8-6-4-2/h4H,2-3,5-32H2,1H3
InChIKeyQRYGKUNIXXGCSQ-UHFFFAOYSA-N
XLogP11.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.66
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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Related Compounds

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
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
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl hexacosanoate?
The IUPAC name of hept-6-enyl hexacosanoate (CID 102118795) is hept-6-enyl hexacosanoate.
What is the SMILES notation for hept-6-enyl hexacosanoate?
The canonical SMILES for hept-6-enyl hexacosanoate is C=CCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hept-6-enyl hexacosanoate?
The InChIKey is QRYGKUNIXXGCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33(34)35-32-30-28-8-6-4-2/h4H,2-3,5-32H2,1H3.
What are the key properties of hept-6-enyl hexacosanoate?
hept-6-enyl hexacosanoate has a molecular weight of 492.87 g/mol, XLogP of 11.66, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl hexacosanoate is sourced from PubChem (CID 102118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).