(3E)-5-methylocta-3,7-dienoic acid

C9H14O2 — CID 12676518

IUPAC(3E)-5-methylocta-3,7-dienoic acid
SMILESC=CCC(C)/C=C/CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-5-8(2)6-4-7-9(10)11/h3-4,6,8H,1,5,7H2,2H3,(H,10,11)/b6-4+
InChIKeyVAQIYUBCXBHBMU-GQCTYLIASA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds5

About (3E)-5-methylocta-3,7-dienoic acid

(3E)-5-methylocta-3,7-dienoic acid (PubChem CID 12676518) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E)-5-methylocta-3,7-dienoic acid.

Molecular Properties

Compound Name(3E)-5-methylocta-3,7-dienoic acid
PubChem CID12676518
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E)-5-methylocta-3,7-dienoic acid
SMILESC=CCC(C)/C=C/CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-5-8(2)6-4-7-9(10)11/h3-4,6,8H,1,5,7H2,2H3,(H,10,11)/b6-4+
InChIKeyVAQIYUBCXBHBMU-GQCTYLIASA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-methylhept-3-enoic acid
CID 11636814
5,7-dimethyloct-3-enoic acid
CID 162716826
4-methylhepta-2,6-dienoic acid
CID 123607563
5-methylnon-3-enoic acid
CID 73071370
(E)-5,6-dimethyloct-3-enoic acid
CID 155168954
(6Z,8S)-3,8-dimethylundeca-1,2,6,10-tetraene
CID 59644089
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
acetic acid;2,4-dimethylhepta-2,6-dien-1-ol
CID 71343494
octa-3,7-dienoic acid
CID 71318533
(3E)-octa-3,7-dienoic acid
CID 12688314
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123
(Z)-2-hydroxyhex-3-enedioic acid
CID 134158770

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylocta-3,7-dienoic acid?
The IUPAC name of (3E)-5-methylocta-3,7-dienoic acid (CID 12676518) is (3E)-5-methylocta-3,7-dienoic acid.
What is the SMILES notation for (3E)-5-methylocta-3,7-dienoic acid?
The canonical SMILES for (3E)-5-methylocta-3,7-dienoic acid is C=CCC(C)/C=C/CC(=O)O.
What is the InChIKey of (3E)-5-methylocta-3,7-dienoic acid?
The InChIKey is VAQIYUBCXBHBMU-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-8(2)6-4-7-9(10)11/h3-4,6,8H,1,5,7H2,2H3,(H,10,11)/b6-4+.
What are the key properties of (3E)-5-methylocta-3,7-dienoic acid?
(3E)-5-methylocta-3,7-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methylocta-3,7-dienoic acid is sourced from PubChem (CID 12676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).