(E)-2-methylnonacos-2-enoic acid

C30H58O2 — CID 87108662

IUPAC(E)-2-methylnonacos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C30H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30(31)32/h28H,3-27H2,1-2H3,(H,31,32)/b29-28+
InChIKeyQEZSMYVEDAMVPK-ZQHSETAFSA-N
MW450.79 g/mol
LogP10.79
Rot. Bonds26

About (E)-2-methylnonacos-2-enoic acid

(E)-2-methylnonacos-2-enoic acid (PubChem CID 87108662) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (E)-2-methylnonacos-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methylnonacos-2-enoic acid
PubChem CID87108662
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name(E)-2-methylnonacos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C30H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30(31)32/h28H,3-27H2,1-2H3,(H,31,32)/b29-28+
InChIKeyQEZSMYVEDAMVPK-ZQHSETAFSA-N
XLogP10.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.79
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

(Z)-2-methylnon-2-enoic acid
CID 19098031
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299
butyl acetate;2-methylhenicos-2-enoic acid
CID 174757296

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylnonacos-2-enoic acid?
The IUPAC name of (E)-2-methylnonacos-2-enoic acid (CID 87108662) is (E)-2-methylnonacos-2-enoic acid.
What is the SMILES notation for (E)-2-methylnonacos-2-enoic acid?
The canonical SMILES for (E)-2-methylnonacos-2-enoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methylnonacos-2-enoic acid?
The InChIKey is QEZSMYVEDAMVPK-ZQHSETAFSA-N. The full InChI is InChI=1S/C30H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30(31)32/h28H,3-27H2,1-2H3,(H,31,32)/b29-28+.
What are the key properties of (E)-2-methylnonacos-2-enoic acid?
(E)-2-methylnonacos-2-enoic acid has a molecular weight of 450.79 g/mol, XLogP of 10.79, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylnonacos-2-enoic acid is sourced from PubChem (CID 87108662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).