4,4-bis(1-hydroxypropyl)octane-1,5-diol

C14H30O4 — CID 56986923

IUPAC4,4-bis(1-hydroxypropyl)octane-1,5-diol
SMILESCCCC(O)C(CCCO)(C(O)CC)C(O)CC
InChIInChI=1S/C14H30O4/c1-4-8-13(18)14(9-7-10-15,11(16)5-2)12(17)6-3/h11-13,15-18H,4-10H2,1-3H3
InChIKeyAWQGSBBCLITNTR-UHFFFAOYSA-N
MW262.39 g/mol
LogP1.45
Rot. Bonds10

About 4,4-bis(1-hydroxypropyl)octane-1,5-diol

4,4-bis(1-hydroxypropyl)octane-1,5-diol (PubChem CID 56986923) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4,4-bis(1-hydroxypropyl)octane-1,5-diol.

Molecular Properties

Compound Name4,4-bis(1-hydroxypropyl)octane-1,5-diol
PubChem CID56986923
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name4,4-bis(1-hydroxypropyl)octane-1,5-diol
SMILESCCCC(O)C(CCCO)(C(O)CC)C(O)CC
InChIInChI=1S/C14H30O4/c1-4-8-13(18)14(9-7-10-15,11(16)5-2)12(17)6-3/h11-13,15-18H,4-10H2,1-3H3
InChIKeyAWQGSBBCLITNTR-UHFFFAOYSA-N
XLogP1.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-diethyloctane-3,5-diol
CID 67160941
4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol
CID 57307077
nonane-1,5,6-triol
CID 174941867
butane-1,4-diol;propane-1,1-diol
CID 122480179
butane-1,1-diol;octan-1-ol
CID 174828362
tetradecane-1,11-diol
CID 11390599
5-ethyloctan-1-ol
CID 22492547
6-aminodecane-1,5,6-triol
CID 57038818
(5R)-heptane-1,5-diol
CID 170849468
(5R,7S)-decane-1,5,7-triol
CID 15527708
18-ethylhenicosan-1-ol
CID 87097708
butane;butane-1,4-diol
CID 160786697

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1-hydroxypropyl)octane-1,5-diol?
The IUPAC name of 4,4-bis(1-hydroxypropyl)octane-1,5-diol (CID 56986923) is 4,4-bis(1-hydroxypropyl)octane-1,5-diol.
What is the SMILES notation for 4,4-bis(1-hydroxypropyl)octane-1,5-diol?
The canonical SMILES for 4,4-bis(1-hydroxypropyl)octane-1,5-diol is CCCC(O)C(CCCO)(C(O)CC)C(O)CC.
What is the InChIKey of 4,4-bis(1-hydroxypropyl)octane-1,5-diol?
The InChIKey is AWQGSBBCLITNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-4-8-13(18)14(9-7-10-15,11(16)5-2)12(17)6-3/h11-13,15-18H,4-10H2,1-3H3.
What are the key properties of 4,4-bis(1-hydroxypropyl)octane-1,5-diol?
4,4-bis(1-hydroxypropyl)octane-1,5-diol has a molecular weight of 262.39 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(1-hydroxypropyl)octane-1,5-diol is sourced from PubChem (CID 56986923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).