4-ethyl-3-hydroxyhept-6-enoic acid

C9H16O3 — CID 86646121

IUPAC4-ethyl-3-hydroxyhept-6-enoic acid
SMILESC=CCC(CC)C(O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-3-5-7(4-2)8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)
InChIKeyMJCAWIZISIDHGR-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds6

About 4-ethyl-3-hydroxyhept-6-enoic acid

4-ethyl-3-hydroxyhept-6-enoic acid (PubChem CID 86646121) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-ethyl-3-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name4-ethyl-3-hydroxyhept-6-enoic acid
PubChem CID86646121
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-ethyl-3-hydroxyhept-6-enoic acid
SMILESC=CCC(CC)C(O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-3-5-7(4-2)8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)
InChIKeyMJCAWIZISIDHGR-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
(6Z,9Z,12Z,15Z)-3-hydroxy-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate
CID 129320327
(E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 129008872
Methyl 3-hydroxy-2,3-dimethylhept-6-enoate
CID 6421448
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
Methyl 3-hydroxyhept-6-enoate
CID 13093092
3-Hydroxyhept-6-enoic acid
CID 14924161
3-Hydroxy-2-methylhept-6-enoic acid
CID 14924162
(r)-3-Hydroxy-6-heptenoic acid
CID 55300313
CID 57359506
CID 57359506
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-hydroxyhept-6-enoic acid?
The IUPAC name of 4-ethyl-3-hydroxyhept-6-enoic acid (CID 86646121) is 4-ethyl-3-hydroxyhept-6-enoic acid.
What is the SMILES notation for 4-ethyl-3-hydroxyhept-6-enoic acid?
The canonical SMILES for 4-ethyl-3-hydroxyhept-6-enoic acid is C=CCC(CC)C(O)CC(=O)O.
What is the InChIKey of 4-ethyl-3-hydroxyhept-6-enoic acid?
The InChIKey is MJCAWIZISIDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-7(4-2)8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 4-ethyl-3-hydroxyhept-6-enoic acid?
4-ethyl-3-hydroxyhept-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxyhept-6-enoic acid is sourced from PubChem (CID 86646121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).