16-butan-2-ylhexacos-6-yne

C30H58 — CID 22223780

IUPAC16-butan-2-ylhexacos-6-yne
SMILESCCCCCC#CCCCCCCCCC(CCCCCCCCCC)C(C)CC
InChIInChI=1S/C30H58/c1-5-8-10-12-14-16-17-18-19-20-22-24-26-28-30(29(4)7-3)27-25-23-21-15-13-11-9-6-2/h29-30H,5-13,15,17-28H2,1-4H3
InChIKeyLLGMMKMMSFYVIB-UHFFFAOYSA-N
MW418.79 g/mol
LogP10.88
Rot. Bonds22

About 16-butan-2-ylhexacos-6-yne

16-butan-2-ylhexacos-6-yne (PubChem CID 22223780) has the molecular formula C30H58 and a molecular weight of 418.79 g/mol. Its IUPAC name is 16-butan-2-ylhexacos-6-yne.

Molecular Properties

Compound Name16-butan-2-ylhexacos-6-yne
PubChem CID22223780
Molecular FormulaC30H58
Molecular Weight418.79 g/mol
Exact Mass418.45
IUPAC Name16-butan-2-ylhexacos-6-yne
SMILESCCCCCC#CCCCCCCCCC(CCCCCCCCCC)C(C)CC
InChIInChI=1S/C30H58/c1-5-8-10-12-14-16-17-18-19-20-22-24-26-28-30(29(4)7-3)27-25-23-21-15-13-11-9-6-2/h29-30H,5-13,15,17-28H2,1-4H3
InChIKeyLLGMMKMMSFYVIB-UHFFFAOYSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 510.88
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

13-butan-2-ylhexacos-8-yne
CID 22224143
4-ethyl-3-methylundecane
CID 57279647
6-propan-2-ylicos-9-yne
CID 22223793
18,21-dimethyloctacos-12-yne
CID 22224150
8-butan-2-yl-4-methyltetradecane
CID 123224994
8-methyl-7-pentylhexadecane
CID 123739023
9,10-diethyloctadecane
CID 530164
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
14-butan-2-yltetracos-9-ene
CID 173194129
10-methylheptadec-3-yne
CID 22224077

Frequently Asked Questions

What is the IUPAC name of 16-butan-2-ylhexacos-6-yne?
The IUPAC name of 16-butan-2-ylhexacos-6-yne (CID 22223780) is 16-butan-2-ylhexacos-6-yne.
What is the SMILES notation for 16-butan-2-ylhexacos-6-yne?
The canonical SMILES for 16-butan-2-ylhexacos-6-yne is CCCCCC#CCCCCCCCCC(CCCCCCCCCC)C(C)CC.
What is the InChIKey of 16-butan-2-ylhexacos-6-yne?
The InChIKey is LLGMMKMMSFYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58/c1-5-8-10-12-14-16-17-18-19-20-22-24-26-28-30(29(4)7-3)27-25-23-21-15-13-11-9-6-2/h29-30H,5-13,15,17-28H2,1-4H3.
What are the key properties of 16-butan-2-ylhexacos-6-yne?
16-butan-2-ylhexacos-6-yne has a molecular weight of 418.79 g/mol, XLogP of 10.88, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butan-2-ylhexacos-6-yne is sourced from PubChem (CID 22223780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).