1-butoxybutane;hexadecan-1-ol;octadecan-1-ol

C42H90O3 — CID 174405744

IUPAC1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CCCCOCCCC
InChIInChI=1S/C18H38O.C16H34O.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-5-7-9-8-6-4-2/h19H,2-18H2,1H3;17H,2-16H2,1H3;3-8H2,1-2H3
InChIKeyNDRQMMFPWOZHFL-UHFFFAOYSA-N
MW643.18 g/mol
LogP14.30
Rot. Bonds36

About 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol

1-butoxybutane;hexadecan-1-ol;octadecan-1-ol (PubChem CID 174405744) has the molecular formula C42H90O3 and a molecular weight of 643.18 g/mol. Its IUPAC name is 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol.

Molecular Properties

Compound Name1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
PubChem CID174405744
Molecular FormulaC42H90O3
Molecular Weight643.18 g/mol
Exact Mass642.69
IUPAC Name1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CCCCOCCCC
InChIInChI=1S/C18H38O.C16H34O.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-5-7-9-8-6-4-2/h19H,2-18H2,1H3;17H,2-16H2,1H3;3-8H2,1-2H3
InChIKeyNDRQMMFPWOZHFL-UHFFFAOYSA-N
XLogP14.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 514.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 174728954
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CID 19700093
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CID 175114778
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CID 89123871
2-dodecoxyethanol
CID 24750
2-tetradecoxyethanol
CID 16491
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CID 87490818

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol?
The IUPAC name of 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol (CID 174405744) is 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol.
What is the SMILES notation for 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol?
The canonical SMILES for 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol?
The InChIKey is NDRQMMFPWOZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C16H34O.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-5-7-9-8-6-4-2/h19H,2-18H2,1H3;17H,2-16H2,1H3;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol?
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol has a molecular weight of 643.18 g/mol, XLogP of 14.30, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;hexadecan-1-ol;octadecan-1-ol is sourced from PubChem (CID 174405744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).