dimethyl 3-hexylcyclobutene-1,2-dicarboxylate

C14H22O4 — CID 11075996

IUPACdimethyl 3-hexylcyclobutene-1,2-dicarboxylate
SMILESCCCCCCC1CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-10-9-11(13(15)17-2)12(10)14(16)18-3/h10H,4-9H2,1-3H3
InChIKeyOFSBHFGUCFBEMY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds7

About dimethyl 3-hexylcyclobutene-1,2-dicarboxylate

dimethyl 3-hexylcyclobutene-1,2-dicarboxylate (PubChem CID 11075996) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 3-hexylcyclobutene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hexylcyclobutene-1,2-dicarboxylate
PubChem CID11075996
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 3-hexylcyclobutene-1,2-dicarboxylate
SMILESCCCCCCC1CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-10-9-11(13(15)17-2)12(10)14(16)18-3/h10H,4-9H2,1-3H3
InChIKeyOFSBHFGUCFBEMY-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 3-hexylcyclobutene-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-hexyl-2-methylcyclobutene-1-carboxylic acid
CID 22131475
2-pentadecylcyclopropan-1-one
CID 70874004
methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
CID 71462636
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 102446642
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
methyl (Z)-9-[(2R)-2-[(Z)-hexadec-7-enyl]cyclopropylidene]non-5-enoate
CID 163001014
methyl (3S,3aS)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 102446644
methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate
CID 145024693
1-heptyl-2-methylidenecyclopropane
CID 173435427
methyl 2-(2-butylcyclopropylidene)-2-chloroacetate
CID 71326726

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hexylcyclobutene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-hexylcyclobutene-1,2-dicarboxylate (CID 11075996) is dimethyl 3-hexylcyclobutene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-hexylcyclobutene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-hexylcyclobutene-1,2-dicarboxylate is CCCCCCC1CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-hexylcyclobutene-1,2-dicarboxylate?
The InChIKey is OFSBHFGUCFBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-8-10-9-11(13(15)17-2)12(10)14(16)18-3/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 3-hexylcyclobutene-1,2-dicarboxylate?
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hexylcyclobutene-1,2-dicarboxylate is sourced from PubChem (CID 11075996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).