ethane;hexyl dec-9-enoate

C18H36O2 — CID 142461660

IUPACethane;hexyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCCCCC.CC
InChIInChI=1S/C16H30O2.C2H6/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2/h3H,1,4-15H2,2H3;1-2H3
InChIKeyBNYSDXLDRHGDBG-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.05
Rot. Bonds13

About ethane;hexyl dec-9-enoate

ethane;hexyl dec-9-enoate (PubChem CID 142461660) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is ethane;hexyl dec-9-enoate.

Molecular Properties

Compound Nameethane;hexyl dec-9-enoate
PubChem CID142461660
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameethane;hexyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCCCCC.CC
InChIInChI=1S/C16H30O2.C2H6/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2/h3H,1,4-15H2,2H3;1-2H3
InChIKeyBNYSDXLDRHGDBG-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.05
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
hept-6-enyl hexacosanoate
CID 102118795
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 ethane;hexyl dec-9-enoate?
The IUPAC name of ethane;hexyl dec-9-enoate (CID 142461660) is ethane;hexyl dec-9-enoate.
What is the SMILES notation for ethane;hexyl dec-9-enoate?
The canonical SMILES for ethane;hexyl dec-9-enoate is C=CCCCCCCCC(=O)OCCCCCC.CC.
What is the InChIKey of ethane;hexyl dec-9-enoate?
The InChIKey is BNYSDXLDRHGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C2H6/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2/h3H,1,4-15H2,2H3;1-2H3.
What are the key properties of ethane;hexyl dec-9-enoate?
ethane;hexyl dec-9-enoate has a molecular weight of 284.48 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexyl dec-9-enoate is sourced from PubChem (CID 142461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).