(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid

C27H52O2 — CID 91090487

IUPAC(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)O
InChIInChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/t24-,25-/m0/s1
InChIKeySJZUAPDAKBPNQS-DQEYMECFSA-N
MW408.71 g/mol
LogP9.33
Rot. Bonds21

About (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid

(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid (PubChem CID 91090487) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid.

Molecular Properties

Compound Name(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
PubChem CID91090487
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)O
InChIInChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/t24-,25-/m0/s1
InChIKeySJZUAPDAKBPNQS-DQEYMECFSA-N
XLogP9.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.33
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

methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
CID 163048839
methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 162967273
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
2,5-dimethylheptadec-2-enoic acid
CID 54050790
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2-methyl-4-propyldec-2-enoic acid
CID 173472927
(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
2,4-dimethyltetradecanoic acid
CID 5282697
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-hydroxy-4-methylundecanoic acid
CID 87684052
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
6,8-dimethylhexadecane
CID 91185725

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid?
The IUPAC name of (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid (CID 91090487) is (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid.
What is the SMILES notation for (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid?
The canonical SMILES for (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid is CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)O.
What is the InChIKey of (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid?
The InChIKey is SJZUAPDAKBPNQS-DQEYMECFSA-N. The full InChI is InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/t24-,25-/m0/s1.
What are the key properties of (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid?
(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid has a molecular weight of 408.71 g/mol, XLogP of 9.33, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2,4,6-trimethyltetracos-2-enoic acid is sourced from PubChem (CID 91090487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).