1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol

C21H26O5 — CID 174747491

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O.C9H10O4/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3-4,7-8,13H,2,5-6,9-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPGLFTLFOEPKGOS-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.89
Rot. Bonds3

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol (PubChem CID 174747491) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
PubChem CID174747491
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O.C9H10O4/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3-4,7-8,13H,2,5-6,9-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPGLFTLFOEPKGOS-UHFFFAOYSA-N
XLogP3.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
CID 174555877
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174425227
(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161154462
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
ethane;1-phenylcyclohexan-1-ol
CID 144640846
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174445539
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol (CID 174747491) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol is CC1(C(=O)O)C=CC=C(C(=O)O)C1.OC1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol?
The InChIKey is PGLFTLFOEPKGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C9H10O4/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3-4,7-8,13H,2,5-6,9-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol has a molecular weight of 358.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol is sourced from PubChem (CID 174747491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).