dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate

C16H24O6 — CID 102012982

IUPACdimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate
SMILESC=C(C(=O)OC)C(O)CC/C=C/CCC(O)C(=C)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(15(19)21-3)13(17)9-7-5-6-8-10-14(18)12(2)16(20)22-4/h5-6,13-14,17-18H,1-2,7-10H2,3-4H3/b6-5+
InChIKeyOUZFCHSEJSHIGF-AATRIKPKSA-N
MW312.36 g/mol
LogP1.28
Rot. Bonds10

About dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate

dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate (PubChem CID 102012982) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate
PubChem CID102012982
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namedimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate
SMILESC=C(C(=O)OC)C(O)CC/C=C/CCC(O)C(=C)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(15(19)21-3)13(17)9-7-5-6-8-10-14(18)12(2)16(20)22-4/h5-6,13-14,17-18H,1-2,7-10H2,3-4H3/b6-5+
InChIKeyOUZFCHSEJSHIGF-AATRIKPKSA-N
XLogP1.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
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octyl 3-hydroxy-2-methylidenehexanoate
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dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
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methyl (E,3S)-2-methylidene-3-triethylsilyloxyoct-4-enoate
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methyl 5-hydroxy-2-methylidenehexanoate
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CID 88688907

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate?
The IUPAC name of dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate (CID 102012982) is dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate.
What is the SMILES notation for dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate?
The canonical SMILES for dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate is C=C(C(=O)OC)C(O)CC/C=C/CCC(O)C(=C)C(=O)OC.
What is the InChIKey of dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate?
The InChIKey is OUZFCHSEJSHIGF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(15(19)21-3)13(17)9-7-5-6-8-10-14(18)12(2)16(20)22-4/h5-6,13-14,17-18H,1-2,7-10H2,3-4H3/b6-5+.
What are the key properties of dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate?
dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate has a molecular weight of 312.36 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate is sourced from PubChem (CID 102012982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).