carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane

C14H22O3 — CID 170168629

IUPACcarbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane
SMILESC1=CC(C2CC3CCC2C3)CCC1.O=C(O)O
InChIInChI=1S/C13H20.CH2O3/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10;2-1(3)4/h2,4,10-13H,1,3,5-9H2;(H2,2,3,4)
InChIKeyBDNWLVXEMVQHSW-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.00
Rot. Bonds1

About carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane

carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane (PubChem CID 170168629) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Namecarbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane
PubChem CID170168629
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namecarbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane
SMILESC1=CC(C2CC3CCC2C3)CCC1.O=C(O)O
InChIInChI=1S/C13H20.CH2O3/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10;2-1(3)4/h2,4,10-13H,1,3,5-9H2;(H2,2,3,4)
InChIKeyBDNWLVXEMVQHSW-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.00
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

(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
cis-(1S,3R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98363893
2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
CID 12609373
(1S,2R,4R)-4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 18390289
(1R,2S,4S)-4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 124771553
N-(4-cyclohex-2-en-1-ylcyclohexylidene)hydroxylamine
CID 151535021
3-(2-methoxycyclopentyl)cyclohexene
CID 139470470
CID 173230696
CID 173230696
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid
CID 130300297
3-(3-methylcyclopentyl)cycloheptene
CID 163966281
(1S,2Z,8R)-bicyclo[6.1.0]non-2-ene
CID 12739610

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane?
The IUPAC name of carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane (CID 170168629) is carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane.
What is the SMILES notation for carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane?
The canonical SMILES for carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane is C1=CC(C2CC3CCC2C3)CCC1.O=C(O)O.
What is the InChIKey of carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane?
The InChIKey is BDNWLVXEMVQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.CH2O3/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10;2-1(3)4/h2,4,10-13H,1,3,5-9H2;(H2,2,3,4).
What are the key properties of carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane?
carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane has a molecular weight of 238.33 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-cyclohex-2-en-1-ylbicyclo[2.2.1]heptane is sourced from PubChem (CID 170168629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).