dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate

C18H24O6 — CID 134982627

IUPACdimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
SMILESCCCCC1=C2CCC(C(=O)OC)(C(=O)OC)CC=C2COC1=O
InChIInChI=1S/C18H24O6/c1-4-5-6-14-13-8-10-18(16(20)22-2,17(21)23-3)9-7-12(13)11-24-15(14)19/h7H,4-6,8-11H2,1-3H3
InChIKeyRPSIBJPFNFHWNZ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.47
Rot. Bonds5

About dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate

dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate (PubChem CID 134982627) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
PubChem CID134982627
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namedimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
SMILESCCCCC1=C2CCC(C(=O)OC)(C(=O)OC)CC=C2COC1=O
InChIInChI=1S/C18H24O6/c1-4-5-6-14-13-8-10-18(16(20)22-2,17(21)23-3)9-7-12(13)11-24-15(14)19/h7H,4-6,8-11H2,1-3H3
InChIKeyRPSIBJPFNFHWNZ-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 5352717
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Retinyl heptanoate
CID 11338503
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
Lactarotropone
CID 14314436
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
heptanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 22315862
Retinyl decanoate
CID 5352714
O~15~-Heptanoylretinol
CID 54233956
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate
CID 528805
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate
CID 11518145
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate
CID 72992013

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate?
The IUPAC name of dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate (CID 134982627) is dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate?
The canonical SMILES for dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate is CCCCC1=C2CCC(C(=O)OC)(C(=O)OC)CC=C2COC1=O.
What is the InChIKey of dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate?
The InChIKey is RPSIBJPFNFHWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-5-6-14-13-8-10-18(16(20)22-2,17(21)23-3)9-7-12(13)11-24-15(14)19/h7H,4-6,8-11H2,1-3H3.
What are the key properties of dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate?
dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate is sourced from PubChem (CID 134982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).