(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate

C17H30O4 — CID 58749980

IUPAC(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate
SMILESC=CCC(CCOC(=O)CCCCCOC)CCC(C)=O
InChIInChI=1S/C17H30O4/c1-4-8-16(11-10-15(2)18)12-14-21-17(19)9-6-5-7-13-20-3/h4,16H,1,5-14H2,2-3H3
InChIKeyCYYDZRYRDQSICS-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.69
Rot. Bonds14

About (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate

(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate (PubChem CID 58749980) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate.

Molecular Properties

Compound Name(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate
PubChem CID58749980
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate
SMILESC=CCC(CCOC(=O)CCCCCOC)CCC(C)=O
InChIInChI=1S/C17H30O4/c1-4-8-16(11-10-15(2)18)12-14-21-17(19)9-6-5-7-13-20-3/h4,16H,1,5-14H2,2-3H3
InChIKeyCYYDZRYRDQSICS-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lepidiumterpenyl ester
CID 11794320
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
4-Methyl-3-heptyl linoleate
CID 56936029
Isopentyl undec-10-enoate
CID 82455
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
4-Methyl-3-heptyl oleate
CID 56936030
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
4-Methyl-3-heptyl palmitoleate
CID 56936032
2-Methylpropyl oct-7-enoate
CID 71334542
10-Undecenoic acid, 2-methylbutyl ester
CID 106990
9,12-Octadecadienoic acid (9Z,12Z)-, 12-(2-ethylhexyl)oxy-1-hexyl-12-oxododecyl ester
CID 53427349

Frequently Asked Questions

What is the IUPAC name of (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate?
The IUPAC name of (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate (CID 58749980) is (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate.
What is the SMILES notation for (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate?
The canonical SMILES for (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate is C=CCC(CCOC(=O)CCCCCOC)CCC(C)=O.
What is the InChIKey of (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate?
The InChIKey is CYYDZRYRDQSICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-8-16(11-10-15(2)18)12-14-21-17(19)9-6-5-7-13-20-3/h4,16H,1,5-14H2,2-3H3.
What are the key properties of (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate?
(6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate has a molecular weight of 298.42 g/mol, XLogP of 3.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate is sourced from PubChem (CID 58749980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).