1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol

C14H29NO4 — CID 54522232

IUPAC1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol
SMILESCC(CCO)CCC(O)N1C(O)CCC(C)CC1O
InChIInChI=1S/C14H29NO4/c1-10(7-8-16)3-5-12(17)15-13(18)6-4-11(2)9-14(15)19/h10-14,16-19H,3-9H2,1-2H3
InChIKeyBIHJWOKTLBTRFZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.86
Rot. Bonds6

About 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol

1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol (PubChem CID 54522232) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol.

Molecular Properties

Compound Name1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol
PubChem CID54522232
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol
SMILESCC(CCO)CCC(O)N1C(O)CCC(C)CC1O
InChIInChI=1S/C14H29NO4/c1-10(7-8-16)3-5-12(17)15-13(18)6-4-11(2)9-14(15)19/h10-14,16-19H,3-9H2,1-2H3
InChIKeyBIHJWOKTLBTRFZ-UHFFFAOYSA-N
XLogP0.86
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol?
The IUPAC name of 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol (CID 54522232) is 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol.
What is the SMILES notation for 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol?
The canonical SMILES for 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol is CC(CCO)CCC(O)N1C(O)CCC(C)CC1O.
What is the InChIKey of 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol?
The InChIKey is BIHJWOKTLBTRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-10(7-8-16)3-5-12(17)15-13(18)6-4-11(2)9-14(15)19/h10-14,16-19H,3-9H2,1-2H3.
What are the key properties of 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol?
1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol has a molecular weight of 275.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dihydroxy-4-methylhexyl)-4-methylazepane-2,7-diol is sourced from PubChem (CID 54522232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).