[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate

C50H72O4 — CID 135190881

IUPAC[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C50H72O4/c1-36(2)20-14-21-37(3)22-15-23-38(4)24-16-25-39(5)26-17-27-40(6)28-18-29-41(7)30-19-31-42(8)34-35-46-43(9)49(53-44(10)51)47-32-12-13-33-48(47)50(46)54-45(11)52/h12-13,22,24,26,28,30,32-34,36H,14-21,23,25,27,29,31,35H2,1-11H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-34+
InChIKeyGCOWFRKEFQSHIJ-ZYRDWHQOSA-N
MW737.12 g/mol
LogP14.95
Rot. Bonds23

About [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate

[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate (PubChem CID 135190881) has the molecular formula C50H72O4 and a molecular weight of 737.12 g/mol. Its IUPAC name is [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
PubChem CID135190881
Molecular FormulaC50H72O4
Molecular Weight737.12 g/mol
Exact Mass736.54
IUPAC Name[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C50H72O4/c1-36(2)20-14-21-37(3)22-15-23-38(4)24-16-25-39(5)26-17-27-40(6)28-18-29-41(7)30-19-31-42(8)34-35-46-43(9)49(53-44(10)51)47-32-12-13-33-48(47)50(46)54-45(11)52/h12-13,22,24,26,28,30,32-34,36H,14-21,23,25,27,29,31,35H2,1-11H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-34+
InChIKeyGCOWFRKEFQSHIJ-ZYRDWHQOSA-N
XLogP14.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.12
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate with MolForge

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Related Compounds

[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
CID 134474900
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene
CID 102269714
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
2-methyl-3-[(2E,6E,10E,14E,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,34-heptaenyl]naphthalene-1,4-diol
CID 156905875
(E)-7-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-5-methylhept-5-en-1-ol
CID 5469370
6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 54088102

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate (CID 135190881) is [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate is CC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)c(OC(C)=O)c2ccccc12.
What is the InChIKey of [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate?
The InChIKey is GCOWFRKEFQSHIJ-ZYRDWHQOSA-N. The full InChI is InChI=1S/C50H72O4/c1-36(2)20-14-21-37(3)22-15-23-38(4)24-16-25-39(5)26-17-27-40(6)28-18-29-41(7)30-19-31-42(8)34-35-46-43(9)49(53-44(10)51)47-32-12-13-33-48(47)50(46)54-45(11)52/h12-13,22,24,26,28,30,32-34,36H,14-21,23,25,27,29,31,35H2,1-11H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-34+.
What are the key properties of [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate?
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate has a molecular weight of 737.12 g/mol, XLogP of 14.95, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate is sourced from PubChem (CID 135190881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).