3,11-diheptyldispiro[5.1.58.16]tetradecane

C28H52 — CID 18633606

IUPAC3,11-diheptyldispiro[5.1.58.16]tetradecane
SMILESCCCCCCCC1CCC2(CC1)CC1(CCC(CCCCCCC)CC1)C2
InChIInChI=1S/C28H52/c1-3-5-7-9-11-13-25-15-19-27(20-16-25)23-28(24-27)21-17-26(18-22-28)14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyJEYQANZRTOTJGX-UHFFFAOYSA-N
MW388.72 g/mol
LogP9.85
Rot. Bonds12

About 3,11-diheptyldispiro[5.1.58.16]tetradecane

3,11-diheptyldispiro[5.1.58.16]tetradecane (PubChem CID 18633606) has the molecular formula C28H52 and a molecular weight of 388.72 g/mol. Its IUPAC name is 3,11-diheptyldispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-diheptyldispiro[5.1.58.16]tetradecane
PubChem CID18633606
Molecular FormulaC28H52
Molecular Weight388.72 g/mol
Exact Mass388.41
IUPAC Name3,11-diheptyldispiro[5.1.58.16]tetradecane
SMILESCCCCCCCC1CCC2(CC1)CC1(CCC(CCCCCCC)CC1)C2
InChIInChI=1S/C28H52/c1-3-5-7-9-11-13-25-15-19-27(20-16-25)23-28(24-27)21-17-26(18-22-28)14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyJEYQANZRTOTJGX-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

11-pentyl-3-propyldispiro[5.1.58.16]tetradecane
CID 18633801
11-butyl-3-ethyldispiro[5.1.58.16]tetradecane
CID 18633775
3-butyl-11-(4-butylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633672
3-(4-ethylcyclohexyl)-11-(4-propylcyclohexyl)dispiro[5.1.58.16]tetradecane;11-(4-octylcyclohexyl)-3-(4-propylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 161382402
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
4-hexadecylpiperidine
CID 54096875
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 3,11-diheptyldispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-diheptyldispiro[5.1.58.16]tetradecane (CID 18633606) is 3,11-diheptyldispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-diheptyldispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-diheptyldispiro[5.1.58.16]tetradecane is CCCCCCCC1CCC2(CC1)CC1(CCC(CCCCCCC)CC1)C2.
What is the InChIKey of 3,11-diheptyldispiro[5.1.58.16]tetradecane?
The InChIKey is JEYQANZRTOTJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52/c1-3-5-7-9-11-13-25-15-19-27(20-16-25)23-28(24-27)21-17-26(18-22-28)14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 3,11-diheptyldispiro[5.1.58.16]tetradecane?
3,11-diheptyldispiro[5.1.58.16]tetradecane has a molecular weight of 388.72 g/mol, XLogP of 9.85, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diheptyldispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).