14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one

C28H48Cl2O3 — CID 18633597

IUPAC14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C28H48Cl2O3/c1-3-5-7-9-11-21-32-23-13-17-26(18-14-23)25(31)27(28(26,29)30)19-15-24(16-20-27)33-22-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyBWMLSIMWLCSKBS-UHFFFAOYSA-N
MW503.60 g/mol
LogP8.57
Rot. Bonds14

About 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one

14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633597) has the molecular formula C28H48Cl2O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633597
Molecular FormulaC28H48Cl2O3
Molecular Weight503.60 g/mol
Exact Mass502.30
IUPAC Name14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C28H48Cl2O3/c1-3-5-7-9-11-21-32-23-13-17-26(18-14-23)25(31)27(28(26,29)30)19-15-24(16-20-27)33-22-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyBWMLSIMWLCSKBS-UHFFFAOYSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 58.57
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

14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
CID 88656869
3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633579
7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
CID 18633609
heptoxycyclopropane
CID 54099544
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
1-ethoxy-4-hexoxycyclohexane
CID 147022477
octoxycyclopentane
CID 14691467
pentadecoxycyclopentane
CID 155570194
14-fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one (CID 18633597) is 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one is CCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCC)CC1)C2(Cl)Cl.
What is the InChIKey of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is BWMLSIMWLCSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48Cl2O3/c1-3-5-7-9-11-21-32-23-13-17-26(18-14-23)25(31)27(28(26,29)30)19-15-24(16-20-27)33-22-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one?
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 503.60 g/mol, XLogP of 8.57, 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-diheptoxydispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).