7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene

C19H24 — CID 22412537

IUPAC7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene
SMILESC#Cc1ccc2c(c1)C(C)(C)CCC2=C(CC)CC
InChIInChI=1S/C19H24/c1-6-14-9-10-17-16(15(7-2)8-3)11-12-19(4,5)18(17)13-14/h1,9-10,13H,7-8,11-12H2,2-5H3
InChIKeyAJUSMBOOUXDHKM-UHFFFAOYSA-N
MW252.40 g/mol
LogP5.31
Rot. Bonds2

About 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene

7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene (PubChem CID 22412537) has the molecular formula C19H24 and a molecular weight of 252.40 g/mol. Its IUPAC name is 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene.

Molecular Properties

Compound Name7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene
PubChem CID22412537
Molecular FormulaC19H24
Molecular Weight252.40 g/mol
Exact Mass252.19
IUPAC Name7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene
SMILESC#Cc1ccc2c(c1)C(C)(C)CCC2=C(CC)CC
InChIInChI=1S/C19H24/c1-6-14-9-10-17-16(15(7-2)8-3)11-12-19(4,5)18(17)13-14/h1,9-10,13H,7-8,11-12H2,2-5H3
InChIKeyAJUSMBOOUXDHKM-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.31
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-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene?
The IUPAC name of 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene (CID 22412537) is 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene.
What is the SMILES notation for 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene?
The canonical SMILES for 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene is C#Cc1ccc2c(c1)C(C)(C)CCC2=C(CC)CC.
What is the InChIKey of 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene?
The InChIKey is AJUSMBOOUXDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24/c1-6-14-9-10-17-16(15(7-2)8-3)11-12-19(4,5)18(17)13-14/h1,9-10,13H,7-8,11-12H2,2-5H3.
What are the key properties of 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene?
7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene has a molecular weight of 252.40 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-1,1-dimethyl-4-pentan-3-ylidene-2,3-dihydronaphthalene is sourced from PubChem (CID 22412537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).