(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate

C41H60O3 — CID 59866695

IUPAC(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2c(ccc3cc(OC(=O)CCC(=O)C(C)C)ccc32)c1
InChIInChI=1S/C41H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-27-38-35(31-34)24-25-36-32-37(26-28-39(36)38)44-41(43)30-29-40(42)33(2)3/h23-28,31-33H,4-22,29-30H2,1-3H3
InChIKeyOZUHNISSLYCXKQ-UHFFFAOYSA-N
MW600.93 g/mol
LogP12.49
Rot. Bonds24

About (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate

(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate (PubChem CID 59866695) has the molecular formula C41H60O3 and a molecular weight of 600.93 g/mol. Its IUPAC name is (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
PubChem CID59866695
Molecular FormulaC41H60O3
Molecular Weight600.93 g/mol
Exact Mass600.45
IUPAC Name(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2c(ccc3cc(OC(=O)CCC(=O)C(C)C)ccc32)c1
InChIInChI=1S/C41H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-27-38-35(31-34)24-25-36-32-37(26-28-39(36)38)44-41(43)30-29-40(42)33(2)3/h23-28,31-33H,4-22,29-30H2,1-3H3
InChIKeyOZUHNISSLYCXKQ-UHFFFAOYSA-N
XLogP12.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(6-octylnaphthalen-2-yl) acetate
CID 23026286
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
(4-hexadecylphenyl) dodecanoate
CID 70230954
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857

Frequently Asked Questions

What is the IUPAC name of (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate?
The IUPAC name of (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate (CID 59866695) is (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate.
What is the SMILES notation for (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate?
The canonical SMILES for (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate is CCCCCCCCCCCCCCCCCCCCc1ccc2c(ccc3cc(OC(=O)CCC(=O)C(C)C)ccc32)c1.
What is the InChIKey of (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate?
The InChIKey is OZUHNISSLYCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-27-38-35(31-34)24-25-36-32-37(26-28-39(36)38)44-41(43)30-29-40(42)33(2)3/h23-28,31-33H,4-22,29-30H2,1-3H3.
What are the key properties of (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate?
(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate has a molecular weight of 600.93 g/mol, XLogP of 12.49, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate is sourced from PubChem (CID 59866695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).