2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid

C40H78O6 — CID 175957333

IUPAC2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CCC(C)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C40H78O6/c1-4-6-8-21-27-36(41)29-23-17-13-10-12-16-20-26-35(39(43)44)33-32-34(3)38(40(45)46)31-25-19-15-11-14-18-24-30-37(42)28-22-9-7-5-2/h34-38,41-42H,4-33H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyKMGAEZYPNWOJQL-UHFFFAOYSA-N
MW655.06 g/mol
LogP11.49
Rot. Bonds36

About 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid

2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid (PubChem CID 175957333) has the molecular formula C40H78O6 and a molecular weight of 655.06 g/mol. Its IUPAC name is 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid.

Molecular Properties

Compound Name2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid
PubChem CID175957333
Molecular FormulaC40H78O6
Molecular Weight655.06 g/mol
Exact Mass654.58
IUPAC Name2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CCC(C)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C40H78O6/c1-4-6-8-21-27-36(41)29-23-17-13-10-12-16-20-26-35(39(43)44)33-32-34(3)38(40(45)46)31-25-19-15-11-14-18-24-30-37(42)28-22-9-7-5-2/h34-38,41-42H,4-33H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyKMGAEZYPNWOJQL-UHFFFAOYSA-N
XLogP11.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-octylundecanoic acid
CID 57125761
2-dodecyl-14-hydroxyicosanoic acid
CID 87612369
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
CID 139559536
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-nonylpentadecanoic acid
CID 139605044
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid?
The IUPAC name of 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid (CID 175957333) is 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid.
What is the SMILES notation for 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid?
The canonical SMILES for 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid is CCCCCCC(O)CCCCCCCCCC(CCC(C)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid?
The InChIKey is KMGAEZYPNWOJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O6/c1-4-6-8-21-27-36(41)29-23-17-13-10-12-16-20-26-35(39(43)44)33-32-34(3)38(40(45)46)31-25-19-15-11-14-18-24-30-37(42)28-22-9-7-5-2/h34-38,41-42H,4-33H2,1-3H3,(H,43,44)(H,45,46).
What are the key properties of 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid?
2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid has a molecular weight of 655.06 g/mol, XLogP of 11.49, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid is sourced from PubChem (CID 175957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).