1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane

C38H74 — CID 90786500

IUPAC1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
SMILESC=CCCC1(CCCCCC(CC)C(CCC)C(CCCC)CCCCC(C)C(C)C)CC(CCCC)C1
InChIInChI=1S/C38H74/c1-9-14-24-34-30-38(31-34,28-16-11-3)29-21-17-18-26-35(13-5)37(22-12-4)36(25-15-10-2)27-20-19-23-33(8)32(6)7/h11,32-37H,3,9-10,12-31H2,1-2,4-8H3
InChIKeySQPUXTOKUSFIGR-UHFFFAOYSA-N
MW531.01 g/mol
LogP13.59
Rot. Bonds26

About 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane

1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane (PubChem CID 90786500) has the molecular formula C38H74 and a molecular weight of 531.01 g/mol. Its IUPAC name is 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane.

Molecular Properties

Compound Name1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
PubChem CID90786500
Molecular FormulaC38H74
Molecular Weight531.01 g/mol
Exact Mass530.58
IUPAC Name1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
SMILESC=CCCC1(CCCCCC(CC)C(CCC)C(CCCC)CCCCC(C)C(C)C)CC(CCCC)C1
InChIInChI=1S/C38H74/c1-9-14-24-34-30-38(31-34,28-16-11-3)29-21-17-18-26-35(13-5)37(22-12-4)36(25-15-10-2)27-20-19-23-33(8)32(6)7/h11,32-37H,3,9-10,12-31H2,1-2,4-8H3
InChIKeySQPUXTOKUSFIGR-UHFFFAOYSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane?
The IUPAC name of 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane (CID 90786500) is 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane.
What is the SMILES notation for 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane?
The canonical SMILES for 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane is C=CCCC1(CCCCCC(CC)C(CCC)C(CCCC)CCCCC(C)C(C)C)CC(CCCC)C1.
What is the InChIKey of 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane?
The InChIKey is SQPUXTOKUSFIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74/c1-9-14-24-34-30-38(31-34,28-16-11-3)29-21-17-18-26-35(13-5)37(22-12-4)36(25-15-10-2)27-20-19-23-33(8)32(6)7/h11,32-37H,3,9-10,12-31H2,1-2,4-8H3.
What are the key properties of 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane?
1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane has a molecular weight of 531.01 g/mol, XLogP of 13.59, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane is sourced from PubChem (CID 90786500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).