propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate

C19H36O3 — CID 71444065

IUPACpropan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate
SMILESCCC(CC)OCCC(C)CCCC(C)=CC(=O)OC(C)C
InChIInChI=1S/C19H36O3/c1-7-18(8-2)21-13-12-16(5)10-9-11-17(6)14-19(20)22-15(3)4/h14-16,18H,7-13H2,1-6H3
InChIKeyFVFHLGFLMMHTFZ-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.29
Rot. Bonds12

About propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate

propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate (PubChem CID 71444065) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate
PubChem CID71444065
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namepropan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate
SMILESCCC(CC)OCCC(C)CCCC(C)=CC(=O)OC(C)C
InChIInChI=1S/C19H36O3/c1-7-18(8-2)21-13-12-16(5)10-9-11-17(6)14-19(20)22-15(3)4/h14-16,18H,7-13H2,1-6H3
InChIKeyFVFHLGFLMMHTFZ-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-methylhept-2-enoate
CID 123660436
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174745007
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174886667
6,10-dimethyldodecan-2-one
CID 14707953
4-hydroxy-7,11,15,19-tetramethylicosa-2,6-dien-5-one
CID 57023975
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
CID 170924185
CID 170924185
2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175045939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate?
The IUPAC name of propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate (CID 71444065) is propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate.
What is the SMILES notation for propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate?
The canonical SMILES for propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate is CCC(CC)OCCC(C)CCCC(C)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate?
The InChIKey is FVFHLGFLMMHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-7-18(8-2)21-13-12-16(5)10-9-11-17(6)14-19(20)22-15(3)4/h14-16,18H,7-13H2,1-6H3.
What are the key properties of propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate?
propan-2-yl 3,7-dimethyl-9-pentan-3-yloxynon-2-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.29, 12 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-9-pentan-3-yloxynon-2-enoate is sourced from PubChem (CID 71444065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).