5-ethylhepta-2,6-dienoic acid

C9H14O2 — CID 91381848

IUPAC5-ethylhepta-2,6-dienoic acid
SMILESC=CC(CC)CC=CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-8(4-2)6-5-7-9(10)11/h3,5,7-8H,1,4,6H2,2H3,(H,10,11)
InChIKeyPERZVKDLAVHIMJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds5

About 5-ethylhepta-2,6-dienoic acid

5-ethylhepta-2,6-dienoic acid (PubChem CID 91381848) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-ethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name5-ethylhepta-2,6-dienoic acid
PubChem CID91381848
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-ethylhepta-2,6-dienoic acid
SMILESC=CC(CC)CC=CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-8(4-2)6-5-7-9(10)11/h3,5,7-8H,1,4,6H2,2H3,(H,10,11)
InChIKeyPERZVKDLAVHIMJ-UHFFFAOYSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 22448221
carbonic acid;2-ethylbut-3-en-1-ol
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CID 159220679
(E,5S)-5-aminohex-2-enoic acid
CID 55284274
(1Z,3E)-6-ethylocta-1,3,7-trien-1-amine
CID 174042590
(E)-pent-2-enoic acid
CID 638122
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
pent-2-enoic acid;hydrochloride
CID 156883966
(E)-hex-2-enoic acid
CID 5282707
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
CID 130200412

Frequently Asked Questions

What is the IUPAC name of 5-ethylhepta-2,6-dienoic acid?
The IUPAC name of 5-ethylhepta-2,6-dienoic acid (CID 91381848) is 5-ethylhepta-2,6-dienoic acid.
What is the SMILES notation for 5-ethylhepta-2,6-dienoic acid?
The canonical SMILES for 5-ethylhepta-2,6-dienoic acid is C=CC(CC)CC=CC(=O)O.
What is the InChIKey of 5-ethylhepta-2,6-dienoic acid?
The InChIKey is PERZVKDLAVHIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8(4-2)6-5-7-9(10)11/h3,5,7-8H,1,4,6H2,2H3,(H,10,11).
What are the key properties of 5-ethylhepta-2,6-dienoic acid?
5-ethylhepta-2,6-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 5-ethylhepta-2,6-dienoic acid is sourced from PubChem (CID 91381848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).