3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate

C16H22O4 — CID 102297114

IUPAC3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@]1(CCC=O)C=C(C(=O)OCCC=O)CCC1
InChIInChI=1S/C16H22O4/c1-13(2)16(8-4-9-17)7-3-6-14(12-16)15(19)20-11-5-10-18/h9-10,12H,1,3-8,11H2,2H3/t16-/m1/s1
InChIKeyNSTYXIJKCNRQDZ-MRXNPFEDSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds8

About 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate

3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate (PubChem CID 102297114) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
PubChem CID102297114
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@]1(CCC=O)C=C(C(=O)OCCC=O)CCC1
InChIInChI=1S/C16H22O4/c1-13(2)16(8-4-9-17)7-3-6-14(12-16)15(19)20-11-5-10-18/h9-10,12H,1,3-8,11H2,2H3/t16-/m1/s1
InChIKeyNSTYXIJKCNRQDZ-MRXNPFEDSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6450975
(1S,4aS)-6-Formyl-1,4a-dimethyl-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester
CID 44322197
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
4-[4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 475336
[(3R,3aS,5E,9E,11R,12aR)-10-formyl-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
CID 21669832

Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate (CID 102297114) is 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate is C=C(C)[C@]1(CCC=O)C=C(C(=O)OCCC=O)CCC1.
What is the InChIKey of 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is NSTYXIJKCNRQDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O4/c1-13(2)16(8-4-9-17)7-3-6-14(12-16)15(19)20-11-5-10-18/h9-10,12H,1,3-8,11H2,2H3/t16-/m1/s1.
What are the key properties of 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 102297114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).