(E)-2-acetyl-4-methyltridec-2-enoic acid

C16H28O3 — CID 134540683

IUPAC(E)-2-acetyl-4-methyltridec-2-enoic acid
SMILESCCCCCCCCCC(C)/C=C(\C(C)=O)C(=O)O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-13(2)12-15(14(3)17)16(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)/b15-12+
InChIKeySPSMSKQUZGVTPD-NTCAYCPXSA-N
MW268.40 g/mol
LogP4.36
Rot. Bonds11

About (E)-2-acetyl-4-methyltridec-2-enoic acid

(E)-2-acetyl-4-methyltridec-2-enoic acid (PubChem CID 134540683) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-2-acetyl-4-methyltridec-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetyl-4-methyltridec-2-enoic acid
PubChem CID134540683
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-2-acetyl-4-methyltridec-2-enoic acid
SMILESCCCCCCCCCC(C)/C=C(\C(C)=O)C(=O)O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-13(2)12-15(14(3)17)16(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)/b15-12+
InChIKeySPSMSKQUZGVTPD-NTCAYCPXSA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
2,4-dimethyldec-2-ene
CID 522542
(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
CID 176732801
(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
CID 177133542
acetic acid;pentadecane-2,3-diol
CID 175167474
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
CID 91090487
1,1-dibromo-3-methylnon-1-ene
CID 135202124
(E)-4-methyltetradec-2-enoic acid
CID 173352049
6,8-dimethylnon-7-en-1-ol;propanoic acid
CID 87611483
4-methylnon-2-en-2-yl propanoate
CID 86616919

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4-methyltridec-2-enoic acid?
The IUPAC name of (E)-2-acetyl-4-methyltridec-2-enoic acid (CID 134540683) is (E)-2-acetyl-4-methyltridec-2-enoic acid.
What is the SMILES notation for (E)-2-acetyl-4-methyltridec-2-enoic acid?
The canonical SMILES for (E)-2-acetyl-4-methyltridec-2-enoic acid is CCCCCCCCCC(C)/C=C(\C(C)=O)C(=O)O.
What is the InChIKey of (E)-2-acetyl-4-methyltridec-2-enoic acid?
The InChIKey is SPSMSKQUZGVTPD-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-13(2)12-15(14(3)17)16(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)/b15-12+.
What are the key properties of (E)-2-acetyl-4-methyltridec-2-enoic acid?
(E)-2-acetyl-4-methyltridec-2-enoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-4-methyltridec-2-enoic acid is sourced from PubChem (CID 134540683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).