dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate

C17H26O5 — CID 101465745

IUPACdimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate
SMILESCCCCCC(=O)C1=CCCCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H26O5/c1-4-5-6-10-14(18)13-9-7-8-11-17(12-13,15(19)21-2)16(20)22-3/h9H,4-8,10-12H2,1-3H3
InChIKeyWPPRQZJCYJMLPD-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.97
Rot. Bonds7

About dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate

dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate (PubChem CID 101465745) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate
PubChem CID101465745
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namedimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate
SMILESCCCCCC(=O)C1=CCCCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H26O5/c1-4-5-6-10-14(18)13-9-7-8-11-17(12-13,15(19)21-2)16(20)22-3/h9H,4-8,10-12H2,1-3H3
InChIKeyWPPRQZJCYJMLPD-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 3-hexanoylcyclohept-3-ene-1,1-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

1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648616
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 12033471
pentyl cyclopentene-1-carboxylate
CID 86197593
dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
CID 15419397
methyl 4-nonanoylbenzoate
CID 70923237
methyl 1-(4-butylphenoxy)cyclopentane-1-carboxylate
CID 143039549
1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one
CID 103450590
methyl (E)-3-(cyclopenten-1-ylmethyl)dec-2-enoate
CID 100948749
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(cyclopenten-1-yl)hex-5-en-1-one
CID 103847180
1-(cyclohexen-1-yl)-4-hydroxybutan-1-one
CID 106677690

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate (CID 101465745) is dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate is CCCCCC(=O)C1=CCCCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate?
The InChIKey is WPPRQZJCYJMLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-5-6-10-14(18)13-9-7-8-11-17(12-13,15(19)21-2)16(20)22-3/h9H,4-8,10-12H2,1-3H3.
What are the key properties of dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate?
dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101465745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).