2-(2-hydroxypropyl)hept-2-enoic acid

C10H18O3 — CID 87793618

IUPAC2-(2-hydroxypropyl)hept-2-enoic acid
SMILESCCCCC=C(CC(C)O)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(10(12)13)7-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyLSTFUJRWMJUQSM-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.96
Rot. Bonds6

About 2-(2-hydroxypropyl)hept-2-enoic acid

2-(2-hydroxypropyl)hept-2-enoic acid (PubChem CID 87793618) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)hept-2-enoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropyl)hept-2-enoic acid
PubChem CID87793618
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(2-hydroxypropyl)hept-2-enoic acid
SMILESCCCCC=C(CC(C)O)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(10(12)13)7-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyLSTFUJRWMJUQSM-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-pentylidenepentanedioic acid
CID 54315107
2-(chloromethyl)hept-2-enoic acid
CID 57071249
2-(2-hydroxypropyl)-5-prop-2-enoyloxypent-2-enoic acid
CID 91536351
2-(chloromethylidene)-4-hydroxypentanoic acid
CID 140577879
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121
2-carboxyoct-2-enyl-ethanimidoyl-dihydroxyphosphanium
CID 57019074
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
(Z)-2-fluorohept-2-enoic acid
CID 14691011
3-methyl-2-pentylideneoctanoic acid
CID 152706182
(E)-3,5-dimethyldec-5-enoic acid
CID 87825875

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)hept-2-enoic acid?
The IUPAC name of 2-(2-hydroxypropyl)hept-2-enoic acid (CID 87793618) is 2-(2-hydroxypropyl)hept-2-enoic acid.
What is the SMILES notation for 2-(2-hydroxypropyl)hept-2-enoic acid?
The canonical SMILES for 2-(2-hydroxypropyl)hept-2-enoic acid is CCCCC=C(CC(C)O)C(=O)O.
What is the InChIKey of 2-(2-hydroxypropyl)hept-2-enoic acid?
The InChIKey is LSTFUJRWMJUQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-9(10(12)13)7-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-hydroxypropyl)hept-2-enoic acid?
2-(2-hydroxypropyl)hept-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)hept-2-enoic acid is sourced from PubChem (CID 87793618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).