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

C17H28O5 — CID 161038565

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCO
InChIInChI=1S/C9H10O4.C8H18O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3
InChIKeyUAORXBYOFOJNPX-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.39
Rot. Bonds8

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

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol (PubChem CID 161038565) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
PubChem CID161038565
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCO
InChIInChI=1S/C9H10O4.C8H18O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3
InChIKeyUAORXBYOFOJNPX-UHFFFAOYSA-N
XLogP3.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174748475
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174880261

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol (CID 161038565) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCO.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol?
The InChIKey is UAORXBYOFOJNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H18O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5-6-7-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol has a molecular weight of 312.41 g/mol, XLogP of 3.39, 8 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;octan-1-ol is sourced from PubChem (CID 161038565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).