2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol

C13H26O3 — CID 174748653

IUPAC2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C(=O)O.CC(C)C1(O)CCCCC1
InChIInChI=1S/C9H18O.C4H8O2/c1-8(2)9(10)6-4-3-5-7-9;1-3(2)4(5)6/h8,10H,3-7H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyNJBUSSLXYGHWBG-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.06
Rot. Bonds2

About 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol

2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol (PubChem CID 174748653) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
PubChem CID174748653
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C(=O)O.CC(C)C1(O)CCCCC1
InChIInChI=1S/C9H18O.C4H8O2/c1-8(2)9(10)6-4-3-5-7-9;1-3(2)4(5)6/h8,10H,3-7H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyNJBUSSLXYGHWBG-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
CID 142625258
2-methylpropanoic acid
CID 173073412
1-[(1S)-1-aminoethyl]cyclohexan-1-ol
CID 92975390
azane;2-methylpropanoic acid;hydrate
CID 161320294
cerium;tris(2-methylpropanoic acid)
CID 153360547
alumane;2-methylpropanoic acid
CID 173068323
2-methylpropanoic acid;ruthenium
CID 88674751
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
N-[(1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 58767519
2-cyano-2-(1-propan-2-ylcyclopentyl)acetic acid
CID 70180199
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol (CID 174748653) is 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol is CC(C)C(=O)O.CC(C)C1(O)CCCCC1.
What is the InChIKey of 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol?
The InChIKey is NJBUSSLXYGHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C4H8O2/c1-8(2)9(10)6-4-3-5-7-9;1-3(2)4(5)6/h8,10H,3-7H2,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol?
2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol has a molecular weight of 230.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 174748653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).