dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

C21H22O5 — CID 102095823

IUPACdimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C=O)C=C1
InChIInChI=1S/C21H22O5/c1-12(2)14-7-6-13(3)18-17(10-14)15(11-22)8-9-16(20(23)25-4)19(18)21(24)26-5/h6-12H,1-5H3
InChIKeySGSBIYKSERDXTP-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.16
Rot. Bonds4

About dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 102095823) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID102095823
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C=O)C=C1
InChIInChI=1S/C21H22O5/c1-12(2)14-7-6-13(3)18-17(10-14)15(11-22)8-9-16(20(23)25-4)19(18)21(24)26-5/h6-12H,1-5H3
InChIKeySGSBIYKSERDXTP-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 177390283
dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303014
dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102009207
dimethyl (1R)-1-[(1R)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102009209
methyl 2-methyl-5-propan-2-ylidenecyclopenta-1,3-diene-1-carboxylate
CID 121219205
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate
CID 134998089
methyl 3-formyl-5-methylbenzoate
CID 58369548
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 2-[(R)-hydroxy(methoxy)methyl]cyclohexa-1,5-diene-1-carboxylate
CID 121367120

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 102095823) is dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C=O)C=C1.
What is the InChIKey of dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is SGSBIYKSERDXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)14-7-6-13(3)18-17(10-14)15(11-22)8-9-16(20(23)25-4)19(18)21(24)26-5/h6-12H,1-5H3.
What are the key properties of dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-formyl-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102095823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).