methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate

C14H22O3 — CID 134892575

IUPACmethyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
SMILESC=C/C=C/C(C)(C)CC(O)CC(=C)C(=O)OC
InChIInChI=1S/C14H22O3/c1-6-7-8-14(3,4)10-12(15)9-11(2)13(16)17-5/h6-8,12,15H,1-2,9-10H2,3-5H3/b8-7+
InChIKeyLCSXTNACBXUVAT-BQYQJAHWSA-N
MW238.33 g/mol
LogP2.63
Rot. Bonds7

About methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate

methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate (PubChem CID 134892575) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate.

Molecular Properties

Compound Namemethyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
PubChem CID134892575
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
SMILESC=C/C=C/C(C)(C)CC(O)CC(=C)C(=O)OC
InChIInChI=1S/C14H22O3/c1-6-7-8-14(3,4)10-12(15)9-11(2)13(16)17-5/h6-8,12,15H,1-2,9-10H2,3-5H3/b8-7+
InChIKeyLCSXTNACBXUVAT-BQYQJAHWSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one
CID 10856651
methyl (3S,4R,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate
CID 10902008
methyl (7E)-4-hydroxy-2-methylidenedeca-7,9-dienoate
CID 134872589
methyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
CID 134872670
Methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
CID 134995497
ethyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
CID 10988770
ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
CID 11811093
(1S)-5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
CID 124172230
(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid
CID 135195905
2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid
CID 135195906
methyl (3S,5S)-3-butyl-5-hydroxycyclohexene-1-carboxylate
CID 141946341
ethyl (3S,5R)-5-hydroxy-3-methylcyclohexene-1-carboxylate
CID 141954924

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate?
The IUPAC name of methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate (CID 134892575) is methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate.
What is the SMILES notation for methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate?
The canonical SMILES for methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate is C=C/C=C/C(C)(C)CC(O)CC(=C)C(=O)OC.
What is the InChIKey of methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate?
The InChIKey is LCSXTNACBXUVAT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-7-8-14(3,4)10-12(15)9-11(2)13(16)17-5/h6-8,12,15H,1-2,9-10H2,3-5H3/b8-7+.
What are the key properties of methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate?
methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate has a molecular weight of 238.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate is sourced from PubChem (CID 134892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).