carbonic acid;1,4-dimethylidenecyclohexane

C9H14O3 — CID 69178378

IUPACcarbonic acid;1,4-dimethylidenecyclohexane
SMILESC=C1CCC(=C)CC1.O=C(O)O
InChIInChI=1S/C8H12.CH2O3/c1-7-3-5-8(2)6-4-7;2-1(3)4/h1-6H2;(H2,2,3,4)
InChIKeyZBFDDNVYZCPLPZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.90
Rot. Bonds

About carbonic acid;1,4-dimethylidenecyclohexane

carbonic acid;1,4-dimethylidenecyclohexane (PubChem CID 69178378) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is carbonic acid;1,4-dimethylidenecyclohexane.

Molecular Properties

Compound Namecarbonic acid;1,4-dimethylidenecyclohexane
PubChem CID69178378
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecarbonic acid;1,4-dimethylidenecyclohexane
SMILESC=C1CCC(=C)CC1.O=C(O)O
InChIInChI=1S/C8H12.CH2O3/c1-7-3-5-8(2)6-4-7;2-1(3)4/h1-6H2;(H2,2,3,4)
InChIKeyZBFDDNVYZCPLPZ-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;1,4-dimethylidenecyclohexane?
The IUPAC name of carbonic acid;1,4-dimethylidenecyclohexane (CID 69178378) is carbonic acid;1,4-dimethylidenecyclohexane.
What is the SMILES notation for carbonic acid;1,4-dimethylidenecyclohexane?
The canonical SMILES for carbonic acid;1,4-dimethylidenecyclohexane is C=C1CCC(=C)CC1.O=C(O)O.
What is the InChIKey of carbonic acid;1,4-dimethylidenecyclohexane?
The InChIKey is ZBFDDNVYZCPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.CH2O3/c1-7-3-5-8(2)6-4-7;2-1(3)4/h1-6H2;(H2,2,3,4).
What are the key properties of carbonic acid;1,4-dimethylidenecyclohexane?
carbonic acid;1,4-dimethylidenecyclohexane has a molecular weight of 170.21 g/mol, XLogP of 2.90, 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-dimethylidenecyclohexane is sourced from PubChem (CID 69178378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).