methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate

C18H30O3 — CID 131846849

IUPACmethyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)CCCCCCCCCCC1=O
InChIInChI=1S/C18H30O3/c1-15(2)14-18(17(20)21-3)13-11-9-7-5-4-6-8-10-12-16(18)19/h1,4-14H2,2-3H3
InChIKeyVNHHOXAMYTWBRR-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.60
Rot. Bonds3

About methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate

methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate (PubChem CID 131846849) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate
PubChem CID131846849
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)CCCCCCCCCCC1=O
InChIInChI=1S/C18H30O3/c1-15(2)14-18(17(20)21-3)13-11-9-7-5-4-6-8-10-12-16(18)19/h1,4-14H2,2-3H3
InChIKeyVNHHOXAMYTWBRR-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
CID 15699320
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Allyl-2-carboethoxycycloheptanone
CID 10933106
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
Methyl 2-acetyl-5-methylhex-5-enoate
CID 13346579
Methyl 7-methyl-3-oxooct-7-enoate
CID 13346608

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate?
The IUPAC name of methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate (CID 131846849) is methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate is C=C(C)CC1(C(=O)OC)CCCCCCCCCCC1=O.
What is the InChIKey of methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate?
The InChIKey is VNHHOXAMYTWBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-15(2)14-18(17(20)21-3)13-11-9-7-5-4-6-8-10-12-16(18)19/h1,4-14H2,2-3H3.
What are the key properties of methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate?
methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 131846849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).