3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one

C34H56Cl2O3 — CID 18633477

IUPAC3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H56Cl2O3/c1-3-5-23-38-29-11-7-25(8-12-29)27-15-19-32(20-16-27)31(37)33(34(32,35)36)21-17-28(18-22-33)26-9-13-30(14-10-26)39-24-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyNGCNUPZCICQPCR-UHFFFAOYSA-N
MW583.73 g/mol
LogP9.85
Rot. Bonds10

About 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one

3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633477) has the molecular formula C34H56Cl2O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633477
Molecular FormulaC34H56Cl2O3
Molecular Weight583.73 g/mol
Exact Mass582.36
IUPAC Name3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H56Cl2O3/c1-3-5-23-38-29-11-7-25(8-12-29)27-15-19-32(20-16-27)31(37)33(34(32,35)36)21-17-28(18-22-33)26-9-13-30(14-10-26)39-24-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyNGCNUPZCICQPCR-UHFFFAOYSA-N
XLogP9.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,11-Bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633479
3,11-Bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633487
3,11-Bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633497
7-Fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633505
7-Fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-Fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633533
7-Fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633543
7-Fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
7-Fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633563
3,11-Bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
CID 18633478
3,11-Bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633480
14,14-Dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633485

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one (CID 18633477) is 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one is CCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is NGCNUPZCICQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56Cl2O3/c1-3-5-23-38-29-11-7-25(8-12-29)27-15-19-32(20-16-27)31(37)33(34(32,35)36)21-17-28(18-22-33)26-9-13-30(14-10-26)39-24-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 583.73 g/mol, XLogP of 9.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).