6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid

C21H34O4 — CID 169192298

IUPAC6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
SMILESC=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C
InChIInChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23)
InChIKeyKHYBLEWQXLQXJN-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.30
Rot. Bonds15

About 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid

6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid (PubChem CID 169192298) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid.

Molecular Properties

Compound Name6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
PubChem CID169192298
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
SMILESC=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C
InChIInChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23)
InChIKeyKHYBLEWQXLQXJN-UHFFFAOYSA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 155511472
methyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 155541427
methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 162888277
methyl 2-[(1R,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 102394762
methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate
CID 5470288
methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
CID 56951162
methyl 2-[(1S,3R,7S,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
CID 162950224
ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 163012611
methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate
CID 162860210
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
2-(5-Dec-9-enyl-2-oxooxolan-3-yl)acetic acid
CID 163018272
methyl 2-[(1S,3R,5Z,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
CID 177653238

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The IUPAC name of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid (CID 169192298) is 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid.
What is the SMILES notation for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The canonical SMILES for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid is C=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C.
What is the InChIKey of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The InChIKey is KHYBLEWQXLQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23).
What are the key properties of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.30, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid is sourced from PubChem (CID 169192298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).