2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol

C47H70O2 — CID 167674436

About 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol (PubChem CID 167674436) has the molecular formula C47H70O2 and a molecular weight of 667.08 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol.

Molecular Properties

• Compound Name: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol
• PubChem CID: 167674436
• Molecular Formula: C47H70O2
• Molecular Weight: 667.08 g/mol
• Exact Mass: 666.54
• IUPAC Name: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol
• SMILES: CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(O)c2ccccc2C1O
• InChI: InChI=1S/C47H70O2/c1-10-35(2)19-13-20-36(3)21-14-22-37(4)23-15-24-38(5)25-16-26-39(6)27-17-28-40(7)29-18-30-41(8)33-34-43-42(9)46(48)44-31-11-12-32-45(44)47(43)49/h11-12,19,21,23,25,27,29,31-33,46-49H,10,13-18,20,22,24,26,28,30,34H2,1-9H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-29+,41-33+
• InChIKey: CRMIUCMDZKMLEO-DQAUYYDSSA-N
• XLogP: 14.19
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.08
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol?

The IUPAC name of 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol (CID 167674436) is 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol.

What is the SMILES notation for 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol?

The canonical SMILES for 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol is CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(O)c2ccccc2C1O.

What is the InChIKey of 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol?

The InChIKey is CRMIUCMDZKMLEO-DQAUYYDSSA-N. The full InChI is InChI=1S/C47H70O2/c1-10-35(2)19-13-20-36(3)21-14-22-37(4)23-15-24-38(5)25-16-26-39(6)27-17-28-40(7)29-18-30-41(8)33-34-43-42(9)46(48)44-31-11-12-32-45(44)47(43)49/h11-12,19,21,23,25,27,29,31-33,46-49H,10,13-18,20,22,24,26,28,30,34H2,1-9H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-29+,41-33+.

What are the key properties of 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol?

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol has a molecular weight of 667.08 g/mol, XLogP of 14.19, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-heptamethylnonacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-1,4-dihydronaphthalene-1,4-diol is sourced from PubChem (CID 167674436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).