7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene

C14H16 — CID 156754029

IUPAC7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene
SMILESC#Cc1ccc2c(c1)CCC(C)(C)C2
InChIInChI=1S/C14H16/c1-4-11-5-6-13-10-14(2,3)8-7-12(13)9-11/h1,5-6,9H,7-8,10H2,2-3H3
InChIKeyKOICNXATXSINEH-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.18
Rot. Bonds

About 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene

7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene (PubChem CID 156754029) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene.

Molecular Properties

Compound Name7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene
PubChem CID156754029
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene
SMILESC#Cc1ccc2c(c1)CCC(C)(C)C2
InChIInChI=1S/C14H16/c1-4-11-5-6-13-10-14(2,3)8-7-12(13)9-11/h1,5-6,9H,7-8,10H2,2-3H3
InChIKeyKOICNXATXSINEH-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene?
The IUPAC name of 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene (CID 156754029) is 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene.
What is the SMILES notation for 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene?
The canonical SMILES for 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene is C#Cc1ccc2c(c1)CCC(C)(C)C2.
What is the InChIKey of 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene?
The InChIKey is KOICNXATXSINEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-4-11-5-6-13-10-14(2,3)8-7-12(13)9-11/h1,5-6,9H,7-8,10H2,2-3H3.
What are the key properties of 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene?
7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene has a molecular weight of 184.28 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-3,3-dimethyl-2,4-dihydro-1H-naphthalene is sourced from PubChem (CID 156754029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).