propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate

C13H22O3 — CID 10656870

IUPACpropan-2-yl 3,7-dimethyl-2-oxooct-6-enoate
SMILESCC(C)=CCCC(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-9(2)7-6-8-11(5)12(14)13(15)16-10(3)4/h7,10-11H,6,8H2,1-5H3
InChIKeyBQKQMLWPAJWNMQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds6

About propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate

propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate (PubChem CID 10656870) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 3,7-dimethyl-2-oxooct-6-enoate
PubChem CID10656870
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 3,7-dimethyl-2-oxooct-6-enoate
SMILESCC(C)=CCCC(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-9(2)7-6-8-11(5)12(14)13(15)16-10(3)4/h7,10-11H,6,8H2,1-5H3
InChIKeyBQKQMLWPAJWNMQ-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
Trans-eldanolide
CID 11008321
3,7-Dimethyloct-6-enyl 2-methylbutyrate
CID 3020680
Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614
Methyl (3R)-3,7-dimethyloct-6-enoate
CID 10976170
Methyl (3S)-3,7-dimethyloct-6-enoate
CID 11745305
(4R,5S)-4-Methyl-5-(3-methylbut-2-en-1-yl)dihydrofuran-2(3H)-one
CID 13367847

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate?
The IUPAC name of propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate (CID 10656870) is propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate.
What is the SMILES notation for propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate?
The canonical SMILES for propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate is CC(C)=CCCC(C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate?
The InChIKey is BQKQMLWPAJWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)7-6-8-11(5)12(14)13(15)16-10(3)4/h7,10-11H,6,8H2,1-5H3.
What are the key properties of propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate?
propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,7-dimethyl-2-oxooct-6-enoate is sourced from PubChem (CID 10656870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).