4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate

C25H38O3 — CID 145474832

IUPAC4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCOc1ccc2c(c1)C1CCCCC1CC2
InChIInChI=1S/C25H38O3/c1-3-5-8-19(4-2)11-16-25(26)28-18-27-22-15-14-21-13-12-20-9-6-7-10-23(20)24(21)17-22/h14-15,17,19-20,23H,3-13,16,18H2,1-2H3
InChIKeyNHFICMBMFNVDQI-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.78
Rot. Bonds10

About 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate

4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate (PubChem CID 145474832) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate.

Molecular Properties

Compound Name4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate
PubChem CID145474832
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCOc1ccc2c(c1)C1CCCCC1CC2
InChIInChI=1S/C25H38O3/c1-3-5-8-19(4-2)11-16-25(26)28-18-27-22-15-14-21-13-12-20-9-6-7-10-23(20)24(21)17-22/h14-15,17,19-20,23H,3-13,16,18H2,1-2H3
InChIKeyNHFICMBMFNVDQI-UHFFFAOYSA-N
XLogP6.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate?
The IUPAC name of 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate (CID 145474832) is 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate.
What is the SMILES notation for 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate?
The canonical SMILES for 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCOc1ccc2c(c1)C1CCCCC1CC2.
What is the InChIKey of 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate?
The InChIKey is NHFICMBMFNVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-5-8-19(4-2)11-16-25(26)28-18-27-22-15-14-21-13-12-20-9-6-7-10-23(20)24(21)17-22/h14-15,17,19-20,23H,3-13,16,18H2,1-2H3.
What are the key properties of 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate?
4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate has a molecular weight of 386.58 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxymethyl 4-ethyloctanoate is sourced from PubChem (CID 145474832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).