hex-3-enyl dec-9-enoate

C16H28O2 — CID 139415626

IUPAChex-3-enyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCC=CCC
InChIInChI=1S/C16H28O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,6,8H,1,4-5,7,9-15H2,2H3
InChIKeyZBRVYYHLSRHYBL-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds12

About hex-3-enyl dec-9-enoate

hex-3-enyl dec-9-enoate (PubChem CID 139415626) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is hex-3-enyl dec-9-enoate.

Molecular Properties

Compound Namehex-3-enyl dec-9-enoate
PubChem CID139415626
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namehex-3-enyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCC=CCC
InChIInChI=1S/C16H28O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,6,8H,1,4-5,7,9-15H2,2H3
InChIKeyZBRVYYHLSRHYBL-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
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

[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
hex-3-enyl 8-bromooctanoate
CID 175496519
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
but-3-enyl hept-6-enoate
CID 86101121
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
undec-10-enyl (E)-hex-3-enoate
CID 10801740
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
dec-9-enyl (E)-hex-3-enoate
CID 10706003
hept-6-enyl hexacosanoate
CID 102118795
hex-5-enyl decanoate
CID 166881880
hexyl oct-7-enoate
CID 91748282

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl dec-9-enoate?
The IUPAC name of hex-3-enyl dec-9-enoate (CID 139415626) is hex-3-enyl dec-9-enoate.
What is the SMILES notation for hex-3-enyl dec-9-enoate?
The canonical SMILES for hex-3-enyl dec-9-enoate is C=CCCCCCCCC(=O)OCCC=CCC.
What is the InChIKey of hex-3-enyl dec-9-enoate?
The InChIKey is ZBRVYYHLSRHYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,6,8H,1,4-5,7,9-15H2,2H3.
What are the key properties of hex-3-enyl dec-9-enoate?
hex-3-enyl dec-9-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl dec-9-enoate is sourced from PubChem (CID 139415626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).