4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol

C10H22O4 — CID 57307077

IUPAC4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol
SMILESCCC(O)C(CO)(CCCO)C(C)O
InChIInChI=1S/C10H22O4/c1-3-9(14)10(7-12,8(2)13)5-4-6-11/h8-9,11-14H,3-7H2,1-2H3
InChIKeyWJKUJZDFFAPJDE-UHFFFAOYSA-N
MW206.28 g/mol
LogP-0.11
Rot. Bonds7

About 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol

4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol (PubChem CID 57307077) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol
PubChem CID57307077
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Name4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol
SMILESCCC(O)C(CO)(CCCO)C(C)O
InChIInChI=1S/C10H22O4/c1-3-9(14)10(7-12,8(2)13)5-4-6-11/h8-9,11-14H,3-7H2,1-2H3
InChIKeyWJKUJZDFFAPJDE-UHFFFAOYSA-N
XLogP-0.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-diethylhexane-1,5-diol
CID 151120495
butane-1,4-diol;propane-1,1-diol
CID 122480179
4,4-bis(1-hydroxypropyl)octane-1,5-diol
CID 56986923
3,3-dihexylpentane-2,4-diol
CID 21414890
5-methylheptane-1,5,6-triol
CID 87279816
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
CID 157231119
2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
2-(hydroxymethyl)-2-methylpentane-1,5-diol
CID 59271141
2-ethylpropane-1,3-diol;propane-1,3-diol
CID 137407885
5-(2-hydroxybutyl)-5-(3-hydroxypropyl)nonane-3,7-diol
CID 158991025
2,4-diethylpentane-1,5-diol;hexane-1,6-diol
CID 139343033
2-butyl-2-methylpentane-1,3-diol
CID 14742514

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol?
The IUPAC name of 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol (CID 57307077) is 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol.
What is the SMILES notation for 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol?
The canonical SMILES for 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol is CCC(O)C(CO)(CCCO)C(C)O.
What is the InChIKey of 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol?
The InChIKey is WJKUJZDFFAPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4/c1-3-9(14)10(7-12,8(2)13)5-4-6-11/h8-9,11-14H,3-7H2,1-2H3.
What are the key properties of 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol?
4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol has a molecular weight of 206.28 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol is sourced from PubChem (CID 57307077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).