2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid

C11H18O3 — CID 19424766

IUPAC2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(CCCO)CC1
InChIInChI=1S/C11H18O3/c12-7-1-2-9-3-5-10(6-4-9)8-11(13)14/h5,9,12H,1-4,6-8H2,(H,13,14)
InChIKeyLTFIYMLMBLXVQD-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid

2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid (PubChem CID 19424766) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid
PubChem CID19424766
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(CCCO)CC1
InChIInChI=1S/C11H18O3/c12-7-1-2-9-3-5-10(6-4-9)8-11(13)14/h5,9,12H,1-4,6-8H2,(H,13,14)
InChIKeyLTFIYMLMBLXVQD-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid (CID 19424766) is 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid is O=C(O)CC1=CCC(CCCO)CC1.
What is the InChIKey of 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid?
The InChIKey is LTFIYMLMBLXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-7-1-2-9-3-5-10(6-4-9)8-11(13)14/h5,9,12H,1-4,6-8H2,(H,13,14).
What are the key properties of 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid?
2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid has a molecular weight of 198.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxypropyl)cyclohexen-1-yl]acetic acid is sourced from PubChem (CID 19424766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).