1-methylcyclohexane-1,4-diol;prop-2-enoic acid

C10H18O4 — CID 70442986

IUPAC1-methylcyclohexane-1,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC1(O)CCC(O)CC1
InChIInChI=1S/C7H14O2.C3H4O2/c1-7(9)4-2-6(8)3-5-7;1-2-3(4)5/h6,8-9H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyLAVMOPQWWNPAPK-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.93
Rot. Bonds1

About 1-methylcyclohexane-1,4-diol;prop-2-enoic acid

1-methylcyclohexane-1,4-diol;prop-2-enoic acid (PubChem CID 70442986) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-methylcyclohexane-1,4-diol;prop-2-enoic acid.

Molecular Properties

Compound Name1-methylcyclohexane-1,4-diol;prop-2-enoic acid
PubChem CID70442986
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-methylcyclohexane-1,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC1(O)CCC(O)CC1
InChIInChI=1S/C7H14O2.C3H4O2/c1-7(9)4-2-6(8)3-5-7;1-2-3(4)5/h6,8-9H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyLAVMOPQWWNPAPK-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 66888079
bicyclo[2.2.1]heptane;methanol;prop-2-enoic acid
CID 158917737
1-methylcyclohexane-1,4-diol;2-methylpropane-1,3-diol
CID 70350991
methanol;prop-2-enoic acid
CID 159043362
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
methanethiol;prop-2-enoic acid
CID 158379466
prop-2-enoic acid;hydrochloride
CID 22354205
lutetium;tris(prop-2-enoic acid)
CID 168865611
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
iron(2+);prop-2-enoic acid
CID 10290804

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexane-1,4-diol;prop-2-enoic acid?
The IUPAC name of 1-methylcyclohexane-1,4-diol;prop-2-enoic acid (CID 70442986) is 1-methylcyclohexane-1,4-diol;prop-2-enoic acid.
What is the SMILES notation for 1-methylcyclohexane-1,4-diol;prop-2-enoic acid?
The canonical SMILES for 1-methylcyclohexane-1,4-diol;prop-2-enoic acid is C=CC(=O)O.CC1(O)CCC(O)CC1.
What is the InChIKey of 1-methylcyclohexane-1,4-diol;prop-2-enoic acid?
The InChIKey is LAVMOPQWWNPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C3H4O2/c1-7(9)4-2-6(8)3-5-7;1-2-3(4)5/h6,8-9H,2-5H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-methylcyclohexane-1,4-diol;prop-2-enoic acid?
1-methylcyclohexane-1,4-diol;prop-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexane-1,4-diol;prop-2-enoic acid is sourced from PubChem (CID 70442986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).