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

C38H64Cl2O3 — CID 18633513

IUPAC14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C38H64Cl2O3/c1-3-5-7-9-27-42-33-15-11-29(12-16-33)31-19-23-36(24-20-31)35(41)37(38(36,39)40)25-21-32(22-26-37)30-13-17-34(18-14-30)43-28-10-8-6-4-2/h29-34H,3-28H2,1-2H3
InChIKeyAEFVXMHMSTUEQR-UHFFFAOYSA-N
MW639.83 g/mol
LogP11.41
Rot. Bonds14

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

14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633513) has the molecular formula C38H64Cl2O3 and a molecular weight of 639.83 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633513
Molecular FormulaC38H64Cl2O3
Molecular Weight639.83 g/mol
Exact Mass638.42
IUPAC Name14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C38H64Cl2O3/c1-3-5-7-9-27-42-33-15-11-29(12-16-33)31-19-23-36(24-20-31)35(41)37(38(36,39)40)25-21-32(22-26-37)30-13-17-34(18-14-30)43-28-10-8-6-4-2/h29-34H,3-28H2,1-2H3
InChIKeyAEFVXMHMSTUEQR-UHFFFAOYSA-N
XLogP11.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 511.41
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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Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (CID 18633513) is 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is CCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is AEFVXMHMSTUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64Cl2O3/c1-3-5-7-9-27-42-33-15-11-29(12-16-33)31-19-23-36(24-20-31)35(41)37(38(36,39)40)25-21-32(22-26-37)30-13-17-34(18-14-30)43-28-10-8-6-4-2/h29-34H,3-28H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 639.83 g/mol, XLogP of 11.41, 14 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-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).