1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene

C19H28 — CID 173046007

IUPAC1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene
SMILESC#CC(CCCCC)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H28/c1-8-10-11-12-18(9-2)19-16(6)14(4)13(3)15(5)17(19)7/h2,18H,8,10-12H2,1,3-7H3
InChIKeyNPKCVCLDWUTBQS-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.53
Rot. Bonds5

About 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene

1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene (PubChem CID 173046007) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene
PubChem CID173046007
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene
SMILESC#CC(CCCCC)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H28/c1-8-10-11-12-18(9-2)19-16(6)14(4)13(3)15(5)17(19)7/h2,18H,8,10-12H2,1,3-7H3
InChIKeyNPKCVCLDWUTBQS-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.53
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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Related Compounds

2-hept-1-yn-3-yl-1,3-dimethylbenzene
CID 173045974
1-(2,3,4,5,6-pentamethylphenyl)nonan-1-ol
CID 65426941
1-oct-1-yn-3-yl-4-propan-2-ylbenzene
CID 173045968
(3R)-3-methyloct-1-yne
CID 59216928
trimethyl(oct-1-yn-3-yl)silane
CID 13199502
1-(1-bromopentyl)-2,3,4,5,6-pentamethylbenzene
CID 63438210
6,34-bis(prop-2-ynyl)hentetracontane
CID 123247055
13-prop-2-ynylheptacosane
CID 170549839
4-ethynyldodecane
CID 15570330
1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
CID 18177948
3-ethoxyoct-1-yne
CID 20555693
13-pentylpentacosane
CID 91804884

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene (CID 173046007) is 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene is C#CC(CCCCC)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene?
The InChIKey is NPKCVCLDWUTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-8-10-11-12-18(9-2)19-16(6)14(4)13(3)15(5)17(19)7/h2,18H,8,10-12H2,1,3-7H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene?
1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene has a molecular weight of 256.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene is sourced from PubChem (CID 173046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).