octyl 3-ethyl-2-methylhex-2-enoate

C17H32O2 — CID 175495245

IUPACoctyl 3-ethyl-2-methylhex-2-enoate
SMILESCCCCCCCCOC(=O)C(C)=C(CC)CCC
InChIInChI=1S/C17H32O2/c1-5-8-9-10-11-12-14-19-17(18)15(4)16(7-3)13-6-2/h5-14H2,1-4H3
InChIKeyXYYZUNBUIGHNEQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds11

About octyl 3-ethyl-2-methylhex-2-enoate

octyl 3-ethyl-2-methylhex-2-enoate (PubChem CID 175495245) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is octyl 3-ethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Nameoctyl 3-ethyl-2-methylhex-2-enoate
PubChem CID175495245
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nameoctyl 3-ethyl-2-methylhex-2-enoate
SMILESCCCCCCCCOC(=O)C(C)=C(CC)CCC
InChIInChI=1S/C17H32O2/c1-5-8-9-10-11-12-14-19-17(18)15(4)16(7-3)13-6-2/h5-14H2,1-4H3
InChIKeyXYYZUNBUIGHNEQ-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
ditridecyl oxalate
CID 18377796
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
butyl 3-(2-aminoethyl)-2-methylhept-2-enoate
CID 90947574
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407

Frequently Asked Questions

What is the IUPAC name of octyl 3-ethyl-2-methylhex-2-enoate?
The IUPAC name of octyl 3-ethyl-2-methylhex-2-enoate (CID 175495245) is octyl 3-ethyl-2-methylhex-2-enoate.
What is the SMILES notation for octyl 3-ethyl-2-methylhex-2-enoate?
The canonical SMILES for octyl 3-ethyl-2-methylhex-2-enoate is CCCCCCCCOC(=O)C(C)=C(CC)CCC.
What is the InChIKey of octyl 3-ethyl-2-methylhex-2-enoate?
The InChIKey is XYYZUNBUIGHNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-8-9-10-11-12-14-19-17(18)15(4)16(7-3)13-6-2/h5-14H2,1-4H3.
What are the key properties of octyl 3-ethyl-2-methylhex-2-enoate?
octyl 3-ethyl-2-methylhex-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-ethyl-2-methylhex-2-enoate is sourced from PubChem (CID 175495245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).