carbonic acid;1,4,5-trimethylcyclohexene

C10H18O3 — CID 70461884

IUPACcarbonic acid;1,4,5-trimethylcyclohexene
SMILESCC1=CCC(C)C(C)C1.O=C(O)O
InChIInChI=1S/C9H16.CH2O3/c1-7-4-5-8(2)9(3)6-7;2-1(3)4/h4,8-9H,5-6H2,1-3H3;(H2,2,3,4)
InChIKeyYJCCRUMDZHGTTO-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.22
Rot. Bonds

About carbonic acid;1,4,5-trimethylcyclohexene

carbonic acid;1,4,5-trimethylcyclohexene (PubChem CID 70461884) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is carbonic acid;1,4,5-trimethylcyclohexene.

Molecular Properties

Compound Namecarbonic acid;1,4,5-trimethylcyclohexene
PubChem CID70461884
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namecarbonic acid;1,4,5-trimethylcyclohexene
SMILESCC1=CCC(C)C(C)C1.O=C(O)O
InChIInChI=1S/C9H16.CH2O3/c1-7-4-5-8(2)9(3)6-7;2-1(3)4/h4,8-9H,5-6H2,1-3H3;(H2,2,3,4)
InChIKeyYJCCRUMDZHGTTO-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(3-methylcyclopent-3-en-1-yl)carbamic acid
CID 68919418
(1R,6R)-3-methyl-6-trimethylsilylcyclohex-3-ene-1-carboxylic acid
CID 134980436
(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
CID 162818023
(4R,5R)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4R,5S)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4S,5R)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4S,5S)-1,5-dimethyl-4-propan-2-ylcyclohexene;methane
CID 159750866
(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
[[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-methoxymethylidene]tungsten
CID 134979753
[[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-methoxymethylidene]chromium
CID 134979472
tert-butyl-(3-methylcyclopent-3-en-1-yl)carbamic acid
CID 66962003
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1,4,5-trimethylcyclohexene?
The IUPAC name of carbonic acid;1,4,5-trimethylcyclohexene (CID 70461884) is carbonic acid;1,4,5-trimethylcyclohexene.
What is the SMILES notation for carbonic acid;1,4,5-trimethylcyclohexene?
The canonical SMILES for carbonic acid;1,4,5-trimethylcyclohexene is CC1=CCC(C)C(C)C1.O=C(O)O.
What is the InChIKey of carbonic acid;1,4,5-trimethylcyclohexene?
The InChIKey is YJCCRUMDZHGTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.CH2O3/c1-7-4-5-8(2)9(3)6-7;2-1(3)4/h4,8-9H,5-6H2,1-3H3;(H2,2,3,4).
What are the key properties of carbonic acid;1,4,5-trimethylcyclohexene?
carbonic acid;1,4,5-trimethylcyclohexene has a molecular weight of 186.25 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1,4,5-trimethylcyclohexene is sourced from PubChem (CID 70461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).