CID 177412034

C40H60O2 — CID 177412034

IUPAC—
SMILESCCCCCCCCCCOC1(OCCCCCCCCCC)[C](c2ccccc2)C2CCCC2[C]1c1ccccc1
InChIInChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3
InChIKeyKEEUDQAKZIWFOP-UHFFFAOYSA-N
MW572.92 g/mol
LogP11.67
Rot. Bonds22

About CID 177412034

CID 177412034 (PubChem CID 177412034) has the molecular formula C40H60O2 and a molecular weight of 572.92 g/mol.

Molecular Properties

Compound NameCID 177412034
PubChem CID177412034
Molecular FormulaC40H60O2
Molecular Weight572.92 g/mol
Exact Mass572.46
IUPAC Name—
SMILESCCCCCCCCCCOC1(OCCCCCCCCCC)[C](c2ccccc2)C2CCCC2[C]1c1ccccc1
InChIInChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3
InChIKeyKEEUDQAKZIWFOP-UHFFFAOYSA-N
XLogP11.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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pentoxybenzene;undecane
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1-pentoxy-4-phenylbenzene
CID 7021155
fluorobenzene;1-hexoxyhexane
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ethoxy-hexoxy-hydroxy-diphenyl-λ5-phosphane
CID 57167786
CID 157196428
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CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of CID 177412034?
The IUPAC name of CID 177412034 (CID 177412034) is not available.
What is the SMILES notation for CID 177412034?
The canonical SMILES for CID 177412034 is CCCCCCCCCCOC1(OCCCCCCCCCC)[C](c2ccccc2)C2CCCC2[C]1c1ccccc1.
What is the InChIKey of CID 177412034?
The InChIKey is KEEUDQAKZIWFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3.
What are the key properties of CID 177412034?
CID 177412034 has a molecular weight of 572.92 g/mol, XLogP of 11.67, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177412034 is sourced from PubChem (CID 177412034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).