(5E)-8-methyl-4-oxonona-5,8-dienoic acid

C10H14O3 — CID 176556738

IUPAC(5E)-8-methyl-4-oxonona-5,8-dienoic acid
SMILESC=C(C)C/C=C/C(=O)CCC(=O)O
InChIInChI=1S/C10H14O3/c1-8(2)4-3-5-9(11)6-7-10(12)13/h3,5H,1,4,6-7H2,2H3,(H,12,13)/b5-3+
InChIKeyCRWBDBCELBAISR-HWKANZROSA-N
MW182.22 g/mol
LogP1.94
Rot. Bonds6

About (5E)-8-methyl-4-oxonona-5,8-dienoic acid

(5E)-8-methyl-4-oxonona-5,8-dienoic acid (PubChem CID 176556738) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (5E)-8-methyl-4-oxonona-5,8-dienoic acid.

Molecular Properties

Compound Name(5E)-8-methyl-4-oxonona-5,8-dienoic acid
PubChem CID176556738
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(5E)-8-methyl-4-oxonona-5,8-dienoic acid
SMILESC=C(C)C/C=C/C(=O)CCC(=O)O
InChIInChI=1S/C10H14O3/c1-8(2)4-3-5-9(11)6-7-10(12)13/h3,5H,1,4,6-7H2,2H3,(H,12,13)/b5-3+
InChIKeyCRWBDBCELBAISR-HWKANZROSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(E)-4-oxohept-5-enoic acid
CID 58441679
(Z)-5-oxohex-3-enoic acid
CID 14088633
(5Z)-7-methyl-4-methylideneocta-5,7-dienoic acid
CID 144579461
(4E)-2-methylhexa-1,4-diene
CID 5367524
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
6-methyl-4-oxohept-5-enoic acid
CID 54106294
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
10-methylundeca-6,10-dienoic acid
CID 163214310

Frequently Asked Questions

What is the IUPAC name of (5E)-8-methyl-4-oxonona-5,8-dienoic acid?
The IUPAC name of (5E)-8-methyl-4-oxonona-5,8-dienoic acid (CID 176556738) is (5E)-8-methyl-4-oxonona-5,8-dienoic acid.
What is the SMILES notation for (5E)-8-methyl-4-oxonona-5,8-dienoic acid?
The canonical SMILES for (5E)-8-methyl-4-oxonona-5,8-dienoic acid is C=C(C)C/C=C/C(=O)CCC(=O)O.
What is the InChIKey of (5E)-8-methyl-4-oxonona-5,8-dienoic acid?
The InChIKey is CRWBDBCELBAISR-HWKANZROSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)4-3-5-9(11)6-7-10(12)13/h3,5H,1,4,6-7H2,2H3,(H,12,13)/b5-3+.
What are the key properties of (5E)-8-methyl-4-oxonona-5,8-dienoic acid?
(5E)-8-methyl-4-oxonona-5,8-dienoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-methyl-4-oxonona-5,8-dienoic acid is sourced from PubChem (CID 176556738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).