2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid

C12H22O4 — CID 83224076

IUPAC2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid
SMILESO=C(O)C(OCCCO)C1CCCCCC1
InChIInChI=1S/C12H22O4/c13-8-5-9-16-11(12(14)15)10-6-3-1-2-4-7-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyPAPSJXLCJVJASW-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.81
Rot. Bonds6

About 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid

2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid (PubChem CID 83224076) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid.

Molecular Properties

Compound Name2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid
PubChem CID83224076
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid
SMILESO=C(O)C(OCCCO)C1CCCCCC1
InChIInChI=1S/C12H22O4/c13-8-5-9-16-11(12(14)15)10-6-3-1-2-4-7-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyPAPSJXLCJVJASW-UHFFFAOYSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-(2-cyclopropylethoxy)acetic acid
CID 106199301
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
2-cyclopropyl-2-(3,3,3-trifluoropropoxy)acetic acid
CID 82953620
1-cyclohexyl-1-propoxypropan-2-one
CID 83224965
3-[3-cyclohexyl-1-(3-hydroxypropoxy)propoxy]propan-1-ol
CID 102050115
(2S)-2-cyclopentyl-2-[2-[(2S)-2-cyclopropyloxyhexanoyl]oxyethoxy]acetic acid
CID 170444468
5-cyclohexyl-5-sulfanylpentan-1-ol
CID 87600035
2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid
CID 114989146
[(1S)-1-cyclohexyl-3-iodo-2-oxopropyl] carbamate
CID 175397149
1-cycloheptyl-1-ethoxypentan-2-one
CID 83226001
1,2-dicyclohexyl-2-ethoxyethanone
CID 70193866

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid?
The IUPAC name of 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid (CID 83224076) is 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid.
What is the SMILES notation for 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid?
The canonical SMILES for 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid is O=C(O)C(OCCCO)C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid?
The InChIKey is PAPSJXLCJVJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c13-8-5-9-16-11(12(14)15)10-6-3-1-2-4-7-10/h10-11,13H,1-9H2,(H,14,15).
What are the key properties of 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid?
2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid has a molecular weight of 230.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid is sourced from PubChem (CID 83224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).