carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol

C15H26O5 — CID 70139005

IUPACcarbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol
SMILESC=C1CCC(=C)C(O)(O)C1CCCCCC.O=C(O)O
InChIInChI=1S/C14H24O2.CH2O3/c1-4-5-6-7-8-13-11(2)9-10-12(3)14(13,15)16;2-1(3)4/h13,15-16H,2-10H2,1H3;(H2,2,3,4)
InChIKeyPEMGRFCHPBLPOJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.38
Rot. Bonds5

About carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol

carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol (PubChem CID 70139005) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol.

Molecular Properties

Compound Namecarbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol
PubChem CID70139005
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namecarbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol
SMILESC=C1CCC(=C)C(O)(O)C1CCCCCC.O=C(O)O
InChIInChI=1S/C14H24O2.CH2O3/c1-4-5-6-7-8-13-11(2)9-10-12(3)14(13,15)16;2-1(3)4/h13,15-16H,2-10H2,1H3;(H2,2,3,4)
InChIKeyPEMGRFCHPBLPOJ-UHFFFAOYSA-N
XLogP3.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-2-methylidenecyclopropane
CID 173435427
carbonic acid;bis(hexane)
CID 173367789
2-(3,4-dimethylidenenonyl)-1,3-dimethylidenecyclopentane
CID 172539067
3-hexyl-2-methylcyclobutene-1-carboxylic acid
CID 22131475
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
2-octylcyclohexane-1,3-dione
CID 102322610
2-(2-dodecyl-3-methylidenecyclopropyl)acetamide
CID 57140236
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
ethene;bis(hexadecanoic acid)
CID 159407360
ethene;pentadecanoic acid
CID 158692309

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol?
The IUPAC name of carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol (CID 70139005) is carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol.
What is the SMILES notation for carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol?
The canonical SMILES for carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol is C=C1CCC(=C)C(O)(O)C1CCCCCC.O=C(O)O.
What is the InChIKey of carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol?
The InChIKey is PEMGRFCHPBLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.CH2O3/c1-4-5-6-7-8-13-11(2)9-10-12(3)14(13,15)16;2-1(3)4/h13,15-16H,2-10H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol?
carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol has a molecular weight of 286.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-hexyl-3,6-dimethylidenecyclohexane-1,1-diol is sourced from PubChem (CID 70139005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).