cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde

C10H16O2 — CID 12835794

IUPACcis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
SMILESCC(=O)CC[C@@H]1[C@H](C=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7(12)4-5-8-9(6-11)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyVFWJCLNNBCCSQT-BDAKNGLRSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde

cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde (PubChem CID 12835794) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
PubChem CID12835794
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
SMILESCC(=O)CC[C@@H]1[C@H](C=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7(12)4-5-8-9(6-11)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyVFWJCLNNBCCSQT-BDAKNGLRSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde (CID 12835794) is cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde is CC(=O)CC[C@@H]1[C@H](C=O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde?
The InChIKey is VFWJCLNNBCCSQT-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(12)4-5-8-9(6-11)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde?
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 12835794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).