butyl 3-ethyl-2-methylundec-2-enoate

C18H34O2 — CID 175495316

IUPACbutyl 3-ethyl-2-methylundec-2-enoate
SMILESCCCCCCCCC(CC)=C(C)C(=O)OCCCC
InChIInChI=1S/C18H34O2/c1-5-8-10-11-12-13-14-17(7-3)16(4)18(19)20-15-9-6-2/h5-15H2,1-4H3
InChIKeyARUVJTGUNWLBPC-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.81
Rot. Bonds12

About butyl 3-ethyl-2-methylundec-2-enoate

butyl 3-ethyl-2-methylundec-2-enoate (PubChem CID 175495316) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is butyl 3-ethyl-2-methylundec-2-enoate.

Molecular Properties

Compound Namebutyl 3-ethyl-2-methylundec-2-enoate
PubChem CID175495316
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namebutyl 3-ethyl-2-methylundec-2-enoate
SMILESCCCCCCCCC(CC)=C(C)C(=O)OCCCC
InChIInChI=1S/C18H34O2/c1-5-8-10-11-12-13-14-17(7-3)16(4)18(19)20-15-9-6-2/h5-15H2,1-4H3
InChIKeyARUVJTGUNWLBPC-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
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
butyl 3-(2-aminoethyl)-2-methylhept-2-enoate
CID 90947574
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
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
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187

Frequently Asked Questions

What is the IUPAC name of butyl 3-ethyl-2-methylundec-2-enoate?
The IUPAC name of butyl 3-ethyl-2-methylundec-2-enoate (CID 175495316) is butyl 3-ethyl-2-methylundec-2-enoate.
What is the SMILES notation for butyl 3-ethyl-2-methylundec-2-enoate?
The canonical SMILES for butyl 3-ethyl-2-methylundec-2-enoate is CCCCCCCCC(CC)=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 3-ethyl-2-methylundec-2-enoate?
The InChIKey is ARUVJTGUNWLBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-8-10-11-12-13-14-17(7-3)16(4)18(19)20-15-9-6-2/h5-15H2,1-4H3.
What are the key properties of butyl 3-ethyl-2-methylundec-2-enoate?
butyl 3-ethyl-2-methylundec-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 butyl 3-ethyl-2-methylundec-2-enoate is sourced from PubChem (CID 175495316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).