14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one

C30H48Cl2O3 — CID 18633495

IUPAC14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C30H48Cl2O3/c1-3-34-25-9-5-21(6-10-25)23-13-17-28(18-14-23)27(33)29(30(28,31)32)19-15-24(16-20-29)22-7-11-26(12-8-22)35-4-2/h21-26H,3-20H2,1-2H3
InChIKeyWYIKRKCGFFGVAB-UHFFFAOYSA-N
MW527.62 g/mol
LogP8.29
Rot. Bonds6

About 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one

14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633495) has the molecular formula C30H48Cl2O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633495
Molecular FormulaC30H48Cl2O3
Molecular Weight527.62 g/mol
Exact Mass526.30
IUPAC Name14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C30H48Cl2O3/c1-3-34-25-9-5-21(6-10-25)23-13-17-28(18-14-23)27(33)29(30(28,31)32)19-15-24(16-20-29)22-7-11-26(12-8-22)35-4-2/h21-26H,3-20H2,1-2H3
InChIKeyWYIKRKCGFFGVAB-UHFFFAOYSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (CID 18633495) is 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is CCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is WYIKRKCGFFGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48Cl2O3/c1-3-34-25-9-5-21(6-10-25)23-13-17-28(18-14-23)27(33)29(30(28,31)32)19-15-24(16-20-29)22-7-11-26(12-8-22)35-4-2/h21-26H,3-20H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 527.62 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).