trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H16O2 — CID 70523544

IUPACtrans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C2CCC2)[C@@H]1C(=O)O
InChIInChI=1S/C11H16O2/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3,(H,12,13)/t8-,9-/m1/s1
InChIKeySJKVITNXHPKFTD-RKDXNWHRSA-N
MW180.25 g/mol
LogP2.45
Rot. Bonds2

About trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70523544) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70523544
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nametrans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C2CCC2)[C@@H]1C(=O)O
InChIInChI=1S/C11H16O2/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3,(H,12,13)/t8-,9-/m1/s1
InChIKeySJKVITNXHPKFTD-RKDXNWHRSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70523544) is trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C=C2CCC2)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SJKVITNXHPKFTD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)8(9(11)10(12)13)6-7-4-3-5-7/h6,8-9H,3-5H2,1-2H3,(H,12,13)/t8-,9-/m1/s1.
What are the key properties of trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70523544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).