(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid

C10H14O2 — CID 162985877

IUPAC(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
SMILESCC1(C)C=CC[C@@H](C(=O)O)C=C1
InChIInChI=1S/C10H14O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3,5-8H,4H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyHPAVFDCKWKAAOA-MRVPVSSYSA-N
MW166.22 g/mol
LogP2.23
Rot. Bonds1

About (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid

(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid (PubChem CID 162985877) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
PubChem CID162985877
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
SMILESCC1(C)C=CC[C@@H](C(=O)O)C=C1
InChIInChI=1S/C10H14O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3,5-8H,4H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyHPAVFDCKWKAAOA-MRVPVSSYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Octenoic acid, (4E)-
CID 6433715
(3Z)-2-Propylpent-3-enoic acid
CID 24892812
1,4-Dihydro-2-methylbenzoic acid
CID 564581
(3E)-2-propylpent-3-enoic acid
CID 6439747
(4E)-2-methylhex-4-enoic acid
CID 10290806
(4E)-2-ethylhex-4-enoic acid
CID 12923897
2-Ethylbut-3-enoic acid
CID 18793227
(4Z)-3-Methyl-4-decenoic acid
CID 131751127
(4Z)-4-Octenoic acid
CID 5282717
(Z)-3-methyl-3-heptenoic acid
CID 24805352
(E)-3-methyl-3-heptenoic acid
CID 24807772
2-Ethylpent-3-enoic acid
CID 54141565

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid?
The IUPAC name of (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid (CID 162985877) is (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid.
What is the SMILES notation for (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid?
The canonical SMILES for (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid is CC1(C)C=CC[C@@H](C(=O)O)C=C1.
What is the InChIKey of (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid?
The InChIKey is HPAVFDCKWKAAOA-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3,5-8H,4H2,1-2H3,(H,11,12)/t8-/m1/s1.
What are the key properties of (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid?
(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 162985877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).