1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene

C23H28 — CID 142247890

IUPAC1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene
SMILESCC#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1
InChIInChI=1S/C23H28/c1-5-9-19-10-8-11-21(18-19)20-12-14-22(15-13-20)23(4,16-6-2)17-7-3/h8,10-15,18H,6-7,16-17H2,1-4H3
InChIKeyIOGYKWRRWAMFIA-UHFFFAOYSA-N
MW304.48 g/mol
LogP6.58
Rot. Bonds6

About 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene

1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene (PubChem CID 142247890) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene.

Molecular Properties

Compound Name1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene
PubChem CID142247890
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene
SMILESCC#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1
InChIInChI=1S/C23H28/c1-5-9-19-10-8-11-21(18-19)20-12-14-22(15-13-20)23(4,16-6-2)17-7-3/h8,10-15,18H,6-7,16-17H2,1-4H3
InChIKeyIOGYKWRRWAMFIA-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 56.58
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 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene?
The IUPAC name of 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene (CID 142247890) is 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene.
What is the SMILES notation for 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene?
The canonical SMILES for 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene is CC#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1.
What is the InChIKey of 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene?
The InChIKey is IOGYKWRRWAMFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28/c1-5-9-19-10-8-11-21(18-19)20-12-14-22(15-13-20)23(4,16-6-2)17-7-3/h8,10-15,18H,6-7,16-17H2,1-4H3.
What are the key properties of 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene?
1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene has a molecular weight of 304.48 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylheptan-4-yl)-4-(3-prop-1-ynylphenyl)benzene is sourced from PubChem (CID 142247890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).