hexyl oct-7-enoate

C14H26O2 — CID 91748282

IUPAChexyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3H,1,4-13H2,2H3
InChIKeyCFVNOTDKULCDEH-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds11

About hexyl oct-7-enoate

hexyl oct-7-enoate (PubChem CID 91748282) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is hexyl oct-7-enoate.

Molecular Properties

Compound Namehexyl oct-7-enoate
PubChem CID91748282
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namehexyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3H,1,4-13H2,2H3
InChIKeyCFVNOTDKULCDEH-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'}

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Related Compounds

hept-6-enyl nonanoate
CID 146588194
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 hexyl oct-7-enoate?
The IUPAC name of hexyl oct-7-enoate (CID 91748282) is hexyl oct-7-enoate.
What is the SMILES notation for hexyl oct-7-enoate?
The canonical SMILES for hexyl oct-7-enoate is C=CCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl oct-7-enoate?
The InChIKey is CFVNOTDKULCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3H,1,4-13H2,2H3.
What are the key properties of hexyl oct-7-enoate?
hexyl oct-7-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 hexyl oct-7-enoate is sourced from PubChem (CID 91748282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).