1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate

C10H14O5 — CID 140998471

IUPAC1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCO)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(9(12)14-3)8(2)10(13)15-6-4-5-11/h11H,1-2,4-6H2,3H3
InChIKeyCRBWFTZZWQBZFS-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.20
Rot. Bonds6

About 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate

1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate (PubChem CID 140998471) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
PubChem CID140998471
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCO)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(9(12)14-3)8(2)10(13)15-6-4-5-11/h11H,1-2,4-6H2,3H3
InChIKeyCRBWFTZZWQBZFS-UHFFFAOYSA-N
XLogP0.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
dimethyl 2-methylidenepentanedioate;3-hydroxypropyl 2-methylprop-2-enoate
CID 156579745
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
CID 54006247
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate?
The IUPAC name of 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate (CID 140998471) is 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate is C=C(C(=C)C(=O)OCCCO)C(=O)OC.
What is the InChIKey of 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate?
The InChIKey is CRBWFTZZWQBZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(9(12)14-3)8(2)10(13)15-6-4-5-11/h11H,1-2,4-6H2,3H3.
What are the key properties of 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate?
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate is sourced from PubChem (CID 140998471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).