dodecyl 4,6-dihydroxy-2-methylhept-2-enoate

C20H38O4 — CID 123467670

IUPACdodecyl 4,6-dihydroxy-2-methylhept-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=CC(O)CC(C)O
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-24-20(23)17(2)15-19(22)16-18(3)21/h15,18-19,21-22H,4-14,16H2,1-3H3
InChIKeyDXECVFIEKCIFRW-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds15

About dodecyl 4,6-dihydroxy-2-methylhept-2-enoate

dodecyl 4,6-dihydroxy-2-methylhept-2-enoate (PubChem CID 123467670) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is dodecyl 4,6-dihydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Namedodecyl 4,6-dihydroxy-2-methylhept-2-enoate
PubChem CID123467670
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namedodecyl 4,6-dihydroxy-2-methylhept-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=CC(O)CC(C)O
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-24-20(23)17(2)15-19(22)16-18(3)21/h15,18-19,21-22H,4-14,16H2,1-3H3
InChIKeyDXECVFIEKCIFRW-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
undecyl (E)-2-methylbut-2-enoate
CID 91701896
octyl 3-di(propan-2-yl)silyl-2-methylprop-2-enoate
CID 174838789
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
CID 139903694
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of dodecyl 4,6-dihydroxy-2-methylhept-2-enoate?
The IUPAC name of dodecyl 4,6-dihydroxy-2-methylhept-2-enoate (CID 123467670) is dodecyl 4,6-dihydroxy-2-methylhept-2-enoate.
What is the SMILES notation for dodecyl 4,6-dihydroxy-2-methylhept-2-enoate?
The canonical SMILES for dodecyl 4,6-dihydroxy-2-methylhept-2-enoate is CCCCCCCCCCCCOC(=O)C(C)=CC(O)CC(C)O.
What is the InChIKey of dodecyl 4,6-dihydroxy-2-methylhept-2-enoate?
The InChIKey is DXECVFIEKCIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-24-20(23)17(2)15-19(22)16-18(3)21/h15,18-19,21-22H,4-14,16H2,1-3H3.
What are the key properties of dodecyl 4,6-dihydroxy-2-methylhept-2-enoate?
dodecyl 4,6-dihydroxy-2-methylhept-2-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4,6-dihydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 123467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).