cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid

C12H22O2 — CID 118343603

IUPACcis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H](C(=O)O)C(C)(C)C1
InChIInChI=1S/C12H22O2/c1-8(2)9-5-6-10(11(13)14)12(3,4)7-9/h8-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMFBPVGOAAHSTEX-VHSXEESVSA-N
MW198.31 g/mol
LogP3.17
Rot. Bonds2

About cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid

cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 118343603) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID118343603
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namecis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H](C(=O)O)C(C)(C)C1
InChIInChI=1S/C12H22O2/c1-8(2)9-5-6-10(11(13)14)12(3,4)7-9/h8-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMFBPVGOAAHSTEX-VHSXEESVSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 118343603) is cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@H]1CC[C@H](C(=O)O)C(C)(C)C1.
What is the InChIKey of cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is MFBPVGOAAHSTEX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)9-5-6-10(11(13)14)12(3,4)7-9/h8-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118343603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).