dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate

C17H30O5 — CID 101100238

IUPACdimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@@H](C(=O)OC)[C@H](O)CCCCCCCCC
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-14(18)15(17(20)22-4)13(2)16(19)21-3/h14-15,18H,2,5-12H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyDZKXLIBJIBUAAU-HUUCEWRRSA-N
MW314.42 g/mol
LogP3.01
Rot. Bonds12

About dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate

dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate (PubChem CID 101100238) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
PubChem CID101100238
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namedimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@@H](C(=O)OC)[C@H](O)CCCCCCCCC
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-14(18)15(17(20)22-4)13(2)16(19)21-3/h14-15,18H,2,5-12H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyDZKXLIBJIBUAAU-HUUCEWRRSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.01
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'}

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Related Compounds

(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
CID 139248072
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
CID 139248069
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
methyl 2-propyltetradecanoate
CID 174361538
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
methyl (2S)-2-aminotridecanoate
CID 88583666

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate?
The IUPAC name of dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate (CID 101100238) is dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate?
The canonical SMILES for dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate is C=C(C(=O)OC)[C@@H](C(=O)OC)[C@H](O)CCCCCCCCC.
What is the InChIKey of dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate?
The InChIKey is DZKXLIBJIBUAAU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-14(18)15(17(20)22-4)13(2)16(19)21-3/h14-15,18H,2,5-12H2,1,3-4H3/t14-,15-/m1/s1.
What are the key properties of dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate?
dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate is sourced from PubChem (CID 101100238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).