hept-6-enyl nonanoate

C16H30O2 — CID 146588194

IUPAChept-6-enyl nonanoate
SMILESC=CCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h4H,2-3,5-15H2,1H3
InChIKeyFAOSZXJHKBPHAN-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds13

About hept-6-enyl nonanoate

hept-6-enyl nonanoate (PubChem CID 146588194) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is hept-6-enyl nonanoate.

Molecular Properties

Compound Namehept-6-enyl nonanoate
PubChem CID146588194
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namehept-6-enyl nonanoate
SMILESC=CCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h4H,2-3,5-15H2,1H3
InChIKeyFAOSZXJHKBPHAN-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
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
heptyl hept-6-enoate
CID 129220829
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
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl nonanoate?
The IUPAC name of hept-6-enyl nonanoate (CID 146588194) is hept-6-enyl nonanoate.
What is the SMILES notation for hept-6-enyl nonanoate?
The canonical SMILES for hept-6-enyl nonanoate is C=CCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of hept-6-enyl nonanoate?
The InChIKey is FAOSZXJHKBPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of hept-6-enyl nonanoate?
hept-6-enyl nonanoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl nonanoate is sourced from PubChem (CID 146588194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).