methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate

C16H24O3 — CID 118680542

IUPACmethyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(C(C)CC(=O)CC(C)C)=CC1
InChIInChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-7,11-12,14H,8-10H2,1-4H3
InChIKeyBTLBAOIVJONEPX-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.30
Rot. Bonds6

About methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate

methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 118680542) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID118680542
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(C(C)CC(=O)CC(C)C)=CC1
InChIInChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-7,11-12,14H,8-10H2,1-4H3
InChIKeyBTLBAOIVJONEPX-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-Oxo-all-trans-13,14-dihydroretinoate
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[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate (CID 118680542) is methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC(C(C)CC(=O)CC(C)C)=CC1.
What is the InChIKey of methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BTLBAOIVJONEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-7,11-12,14H,8-10H2,1-4H3.
What are the key properties of methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate?
methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 264.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 118680542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).