methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate

C14H22O3 — CID 15520854

IUPACmethyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
SMILESC=C(C(=O)OC)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-10(2)7-6-8-11(3)9-13(15)12(4)14(16)17-5/h7,9,13,15H,4,6,8H2,1-3,5H3/b11-9+
InChIKeyYANDEWUSSLSRJT-PKNBQFBNSA-N
MW238.33 g/mol
LogP2.77
Rot. Bonds6

About methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate

methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate (PubChem CID 15520854) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
PubChem CID15520854
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
SMILESC=C(C(=O)OC)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-10(2)7-6-8-11(3)9-13(15)12(4)14(16)17-5/h7,9,13,15H,4,6,8H2,1-3,5H3/b11-9+
InChIKeyYANDEWUSSLSRJT-PKNBQFBNSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate?
The IUPAC name of methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate (CID 15520854) is methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate.
What is the SMILES notation for methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate?
The canonical SMILES for methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate is C=C(C(=O)OC)C(O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate?
The InChIKey is YANDEWUSSLSRJT-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)7-6-8-11(3)9-13(15)12(4)14(16)17-5/h7,9,13,15H,4,6,8H2,1-3,5H3/b11-9+.
What are the key properties of methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate?
methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate has a molecular weight of 238.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate is sourced from PubChem (CID 15520854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).