dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate

C20H36O5 — CID 139760851

IUPACdipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate
SMILESCC(C)CCCCC=CC[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C20H36O5/c1-14(2)12-10-8-7-9-11-13-17(19(22)24-15(3)4)18(21)20(23)25-16(5)6/h9,11,14-18,21H,7-8,10,12-13H2,1-6H3/t17-,18+/m1/s1
InChIKeyDHGNUSSQBLXFCG-MSOLQXFVSA-N
MW356.50 g/mol
LogP4.03
Rot. Bonds12

About dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate

dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate (PubChem CID 139760851) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate
PubChem CID139760851
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namedipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate
SMILESCC(C)CCCCC=CC[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C20H36O5/c1-14(2)12-10-8-7-9-11-13-17(19(22)24-15(3)4)18(21)20(23)25-16(5)6/h9,11,14-18,21H,7-8,10,12-13H2,1-6H3/t17-,18+/m1/s1
InChIKeyDHGNUSSQBLXFCG-MSOLQXFVSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,13-dimethyltetradec-7-ene
CID 176630990
2,13-dimethyltetradec-4-ene
CID 139930710
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
(E)-2,12-dimethyltridec-6-ene
CID 176630963
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(E)-2,11-dimethyldodec-5-ene
CID 168834978
(Z)-2,16-dimethylheptadec-6-ene
CID 176630987
(Z)-2,11-dimethyldodec-6-ene;(E)-2,11-dimethyldodec-6-ene;(Z)-2,14-dimethylpentadec-6-ene;(E)-2,14-dimethylpentadec-6-ene
CID 161032897
(E)-2,16-dimethylheptadec-6-ene
CID 176630989
24-methylpentacos-9-enoic acid
CID 57190789
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate (CID 139760851) is dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate is CC(C)CCCCC=CC[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate?
The InChIKey is DHGNUSSQBLXFCG-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H36O5/c1-14(2)12-10-8-7-9-11-13-17(19(22)24-15(3)4)18(21)20(23)25-16(5)6/h9,11,14-18,21H,7-8,10,12-13H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate?
dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-2-hydroxy-3-(8-methylnon-2-enyl)butanedioate is sourced from PubChem (CID 139760851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).