octadecane-1,1,1,12-tetrol

C18H38O4 — CID 158364721

IUPACoctadecane-1,1,1,12-tetrol
SMILESCCCCCCC(O)CCCCCCCCCCC(O)(O)O
InChIInChI=1S/C18H38O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20,21)22/h17,19-22H,2-16H2,1H3
InChIKeyNFOVKZNRBIDNBR-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.85
Rot. Bonds16

About octadecane-1,1,1,12-tetrol

octadecane-1,1,1,12-tetrol (PubChem CID 158364721) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is octadecane-1,1,1,12-tetrol.

Molecular Properties

Compound Nameoctadecane-1,1,1,12-tetrol
PubChem CID158364721
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Nameoctadecane-1,1,1,12-tetrol
SMILESCCCCCCC(O)CCCCCCCCCCC(O)(O)O
InChIInChI=1S/C18H38O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20,21)22/h17,19-22H,2-16H2,1H3
InChIKeyNFOVKZNRBIDNBR-UHFFFAOYSA-N
XLogP3.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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icosan-9-ol
CID 11983377
triacontane-1,1,1-triol
CID 87376487
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
dodecane-1,1,1-triol
CID 22412604
(5S)-octadecan-5-ol
CID 98231191

Frequently Asked Questions

What is the IUPAC name of octadecane-1,1,1,12-tetrol?
The IUPAC name of octadecane-1,1,1,12-tetrol (CID 158364721) is octadecane-1,1,1,12-tetrol.
What is the SMILES notation for octadecane-1,1,1,12-tetrol?
The canonical SMILES for octadecane-1,1,1,12-tetrol is CCCCCCC(O)CCCCCCCCCCC(O)(O)O.
What is the InChIKey of octadecane-1,1,1,12-tetrol?
The InChIKey is NFOVKZNRBIDNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20,21)22/h17,19-22H,2-16H2,1H3.
What are the key properties of octadecane-1,1,1,12-tetrol?
octadecane-1,1,1,12-tetrol has a molecular weight of 318.50 g/mol, XLogP of 3.85, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1,1,1,12-tetrol is sourced from PubChem (CID 158364721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).