2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene

C30H36O — CID 19912485

IUPAC2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc2cc(C#Cc3ccc(CCCCC)cc3)ccc2c1
InChIInChI=1S/C30H36O/c1-3-5-7-8-10-22-31-30-21-20-28-23-27(18-19-29(28)24-30)17-16-26-14-12-25(13-15-26)11-9-6-4-2/h12-15,18-21,23-24H,3-11,22H2,1-2H3
InChIKeyKEBWTIDPRCOQON-UHFFFAOYSA-N
MW412.62 g/mol
LogP8.32
Rot. Bonds11

About 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene

2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 19912485) has the molecular formula C30H36O and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID19912485
Molecular FormulaC30H36O
Molecular Weight412.62 g/mol
Exact Mass412.28
IUPAC Name2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc2cc(C#Cc3ccc(CCCCC)cc3)ccc2c1
InChIInChI=1S/C30H36O/c1-3-5-7-8-10-22-31-30-21-20-28-23-27(18-19-29(28)24-30)17-16-26-14-12-25(13-15-26)11-9-6-4-2/h12-15,18-21,23-24H,3-11,22H2,1-2H3
InChIKeyKEBWTIDPRCOQON-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1-hexoxy-4-pentylbenzene
CID 54277450
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 19912485) is 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCCCOc1ccc2cc(C#Cc3ccc(CCCCC)cc3)ccc2c1.
What is the InChIKey of 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The InChIKey is KEBWTIDPRCOQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O/c1-3-5-7-8-10-22-31-30-21-20-28-23-27(18-19-29(28)24-30)17-16-26-14-12-25(13-15-26)11-9-6-4-2/h12-15,18-21,23-24H,3-11,22H2,1-2H3.
What are the key properties of 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 412.62 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 19912485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).