1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene

C43H66 — CID 169050282

IUPAC1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
SMILESCCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3
InChIKeyDKDPVTRMWMKYTI-UHFFFAOYSA-N
MW583.00 g/mol
LogP14.03
Rot. Bonds24

About 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene

1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene (PubChem CID 169050282) has the molecular formula C43H66 and a molecular weight of 583.00 g/mol. Its IUPAC name is 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene.

Molecular Properties

Compound Name1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
PubChem CID169050282
Molecular FormulaC43H66
Molecular Weight583.00 g/mol
Exact Mass582.52
IUPAC Name1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
SMILESCCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3
InChIKeyDKDPVTRMWMKYTI-UHFFFAOYSA-N
XLogP14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The IUPAC name of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene (CID 169050282) is 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene.
What is the SMILES notation for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The canonical SMILES for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene is CCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12.
What is the InChIKey of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The InChIKey is DKDPVTRMWMKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3.
What are the key properties of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene has a molecular weight of 583.00 g/mol, XLogP of 14.03, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene is sourced from PubChem (CID 169050282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).