octyl 2-methyl-3-propylhex-2-enoate

C18H34O2 — CID 175495507

IUPACoctyl 2-methyl-3-propylhex-2-enoate
SMILESCCCCCCCCOC(=O)C(C)=C(CCC)CCC
InChIInChI=1S/C18H34O2/c1-5-8-9-10-11-12-15-20-18(19)16(4)17(13-6-2)14-7-3/h5-15H2,1-4H3
InChIKeyFJESWTBSJWMPOO-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.81
Rot. Bonds12

About octyl 2-methyl-3-propylhex-2-enoate

octyl 2-methyl-3-propylhex-2-enoate (PubChem CID 175495507) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is octyl 2-methyl-3-propylhex-2-enoate.

Molecular Properties

Compound Nameoctyl 2-methyl-3-propylhex-2-enoate
PubChem CID175495507
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Nameoctyl 2-methyl-3-propylhex-2-enoate
SMILESCCCCCCCCOC(=O)C(C)=C(CCC)CCC
InChIInChI=1S/C18H34O2/c1-5-8-9-10-11-12-15-20-18(19)16(4)17(13-6-2)14-7-3/h5-15H2,1-4H3
InChIKeyFJESWTBSJWMPOO-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.81
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 3-ethyl-2-methylhex-2-enoate
CID 175495245
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
decyl 2,3-dimethylbut-2-enoate
CID 146279966
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
ditridecyl oxalate
CID 18377796
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
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 2-methyl-3-propylhex-2-enoate?
The IUPAC name of octyl 2-methyl-3-propylhex-2-enoate (CID 175495507) is octyl 2-methyl-3-propylhex-2-enoate.
What is the SMILES notation for octyl 2-methyl-3-propylhex-2-enoate?
The canonical SMILES for octyl 2-methyl-3-propylhex-2-enoate is CCCCCCCCOC(=O)C(C)=C(CCC)CCC.
What is the InChIKey of octyl 2-methyl-3-propylhex-2-enoate?
The InChIKey is FJESWTBSJWMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-8-9-10-11-12-15-20-18(19)16(4)17(13-6-2)14-7-3/h5-15H2,1-4H3.
What are the key properties of octyl 2-methyl-3-propylhex-2-enoate?
octyl 2-methyl-3-propylhex-2-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methyl-3-propylhex-2-enoate is sourced from PubChem (CID 175495507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).