3-propylhex-3-enoic acid

C9H16O2 — CID 152767983

IUPAC3-propylhex-3-enoic acid
SMILESCCC=C(CCC)CC(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h5H,3-4,6-7H2,1-2H3,(H,10,11)
InChIKeyHTTMMONYZWSTQJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.60
Rot. Bonds5

About 3-propylhex-3-enoic acid

3-propylhex-3-enoic acid (PubChem CID 152767983) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-propylhex-3-enoic acid.

Molecular Properties

Compound Name3-propylhex-3-enoic acid
PubChem CID152767983
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-propylhex-3-enoic acid
SMILESCCC=C(CCC)CC(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h5H,3-4,6-7H2,1-2H3,(H,10,11)
InChIKeyHTTMMONYZWSTQJ-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.60
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

3-propylidenehexanedioic acid
CID 91172296
3-propylidenedec-6-enoic acid
CID 175706562
4-propylnon-3-ene
CID 57321984
diethyl 2-[(Z)-2-propylpent-2-enyl]propanedioate
CID 24972479
bis(3-oxohexanoic acid);silane
CID 175228530
(2Z,5Z)-5-propylocta-2,5-diene
CID 142206656
2-hydroxypent-2-enoic acid
CID 20977155
6-methylnon-6-en-4-one
CID 71397409
3-methylidenehexanoic acid
CID 13159263
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;zirconium
CID 87090666

Frequently Asked Questions

What is the IUPAC name of 3-propylhex-3-enoic acid?
The IUPAC name of 3-propylhex-3-enoic acid (CID 152767983) is 3-propylhex-3-enoic acid.
What is the SMILES notation for 3-propylhex-3-enoic acid?
The canonical SMILES for 3-propylhex-3-enoic acid is CCC=C(CCC)CC(=O)O.
What is the InChIKey of 3-propylhex-3-enoic acid?
The InChIKey is HTTMMONYZWSTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h5H,3-4,6-7H2,1-2H3,(H,10,11).
What are the key properties of 3-propylhex-3-enoic acid?
3-propylhex-3-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylhex-3-enoic acid is sourced from PubChem (CID 152767983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).