bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)

C40H76O12 — CID 157495526

IUPACbis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)
SMILESCC(C)=CCCC(O)CC(=O)O.CC(C)=CCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O
InChIInChI=1S/2C11H22O3.2C9H16O3/c2*1-9(2)6-4-3-5-7-10(12)8-11(13)14;2*1-7(2)4-3-5-8(10)6-9(11)12/h2*9-10,12H,3-8H2,1-2H3,(H,13,14);2*4,8,10H,3,5-6H2,1-2H3,(H,11,12)
InChIKeyBXUCZBAPLULKIC-UHFFFAOYSA-N
MW749.04 g/mol
LogP7.99
Rot. Bonds26

About bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)

bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid) (PubChem CID 157495526) has the molecular formula C40H76O12 and a molecular weight of 749.04 g/mol. Its IUPAC name is bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid).

Molecular Properties

Compound Namebis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)
PubChem CID157495526
Molecular FormulaC40H76O12
Molecular Weight749.04 g/mol
Exact Mass748.53
IUPAC Namebis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)
SMILESCC(C)=CCCC(O)CC(=O)O.CC(C)=CCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O
InChIInChI=1S/2C11H22O3.2C9H16O3/c2*1-9(2)6-4-3-5-7-10(12)8-11(13)14;2*1-7(2)4-3-5-8(10)6-9(11)12/h2*9-10,12H,3-8H2,1-2H3,(H,13,14);2*4,8,10H,3,5-6H2,1-2H3,(H,11,12)
InChIKeyBXUCZBAPLULKIC-UHFFFAOYSA-N
XLogP7.99
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 57.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

(3R)-3-hydroxy-7-methyloct-6-enoic acid
CID 14333599
3,13-dihydroxytetradecanoic acid
CID 146242796
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835
(3R,15S)-3,15-dihydroxyhexadecanoic acid
CID 100641841
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxydec-9-enoic acid
CID 19010677
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
3-hydroxydodecanedioic acid
CID 16663321
3-hydroxyoctanoic acid
CID 159718411
3-hydroxyheptadecanedioic acid
CID 23052244
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)?
The IUPAC name of bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid) (CID 157495526) is bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid).
What is the SMILES notation for bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)?
The canonical SMILES for bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid) is CC(C)=CCCC(O)CC(=O)O.CC(C)=CCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O.CC(C)CCCCCC(O)CC(=O)O.
What is the InChIKey of bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)?
The InChIKey is BXUCZBAPLULKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22O3.2C9H16O3/c2*1-9(2)6-4-3-5-7-10(12)8-11(13)14;2*1-7(2)4-3-5-8(10)6-9(11)12/h2*9-10,12H,3-8H2,1-2H3,(H,13,14);2*4,8,10H,3,5-6H2,1-2H3,(H,11,12).
What are the key properties of bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid)?
bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid) has a molecular weight of 749.04 g/mol, XLogP of 7.99, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxy-9-methyldecanoic acid);bis(3-hydroxy-7-methyloct-6-enoic acid) is sourced from PubChem (CID 157495526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).