5-ethyl-2-methylheptadec-2-enoic acid

C20H38O2 — CID 123385877

IUPAC5-ethyl-2-methylheptadec-2-enoic acid
SMILESCCCCCCCCCCCCC(CC)CC=C(C)C(=O)O
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-19(5-2)17-16-18(3)20(21)22/h16,19H,4-15,17H2,1-3H3,(H,21,22)
InChIKeyNBZZBZWKQFTQSM-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.74
Rot. Bonds15

About 5-ethyl-2-methylheptadec-2-enoic acid

5-ethyl-2-methylheptadec-2-enoic acid (PubChem CID 123385877) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 5-ethyl-2-methylheptadec-2-enoic acid.

Molecular Properties

Compound Name5-ethyl-2-methylheptadec-2-enoic acid
PubChem CID123385877
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name5-ethyl-2-methylheptadec-2-enoic acid
SMILESCCCCCCCCCCCCC(CC)CC=C(C)C(=O)O
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-19(5-2)17-16-18(3)20(21)22/h16,19H,4-15,17H2,1-3H3,(H,21,22)
InChIKeyNBZZBZWKQFTQSM-UHFFFAOYSA-N
XLogP6.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
2,5-dimethylheptadec-2-enoic acid
CID 54050790
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
CID 173008907
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methylheptadec-2-enoic acid?
The IUPAC name of 5-ethyl-2-methylheptadec-2-enoic acid (CID 123385877) is 5-ethyl-2-methylheptadec-2-enoic acid.
What is the SMILES notation for 5-ethyl-2-methylheptadec-2-enoic acid?
The canonical SMILES for 5-ethyl-2-methylheptadec-2-enoic acid is CCCCCCCCCCCCC(CC)CC=C(C)C(=O)O.
What is the InChIKey of 5-ethyl-2-methylheptadec-2-enoic acid?
The InChIKey is NBZZBZWKQFTQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-19(5-2)17-16-18(3)20(21)22/h16,19H,4-15,17H2,1-3H3,(H,21,22).
What are the key properties of 5-ethyl-2-methylheptadec-2-enoic acid?
5-ethyl-2-methylheptadec-2-enoic acid has a molecular weight of 310.52 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methylheptadec-2-enoic acid is sourced from PubChem (CID 123385877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).