3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol

C38H78O2 — CID 163028107

IUPAC3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol
SMILESCC(O)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
InChIInChI=1S/C38H78O2/c1-31(15-9-16-33(3)21-13-24-37(7)29-30-39)19-11-22-35(5)27-28-36(6)23-12-20-32(2)17-10-18-34(4)25-14-26-38(8)40/h31-40H,9-30H2,1-8H3
InChIKeyREHHTTZGVFZENS-UHFFFAOYSA-N
MW567.04 g/mol
LogP12.00
Rot. Bonds29

About 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol

3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol (PubChem CID 163028107) has the molecular formula C38H78O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol.

Molecular Properties

Compound Name3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol
PubChem CID163028107
Molecular FormulaC38H78O2
Molecular Weight567.04 g/mol
Exact Mass566.60
IUPAC Name3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol
SMILESCC(O)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
InChIInChI=1S/C38H78O2/c1-31(15-9-16-33(3)21-13-24-37(7)29-30-39)19-11-22-35(5)27-28-36(6)23-12-20-32(2)17-10-18-34(4)25-14-26-38(8)40/h31-40H,9-30H2,1-8H3
InChIKeyREHHTTZGVFZENS-UHFFFAOYSA-N
XLogP12.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol?
The IUPAC name of 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol (CID 163028107) is 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol.
What is the SMILES notation for 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol?
The canonical SMILES for 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol is CC(O)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO.
What is the InChIKey of 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol?
The InChIKey is REHHTTZGVFZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O2/c1-31(15-9-16-33(3)21-13-24-37(7)29-30-39)19-11-22-35(5)27-28-36(6)23-12-20-32(2)17-10-18-34(4)25-14-26-38(8)40/h31-40H,9-30H2,1-8H3.
What are the key properties of 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol?
3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol has a molecular weight of 567.04 g/mol, XLogP of 12.00, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol is sourced from PubChem (CID 163028107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).