14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane

C58H104Cl4O4 — CID 88656869

IUPAC14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl.CCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C30H54Cl2O2.C28H50Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2;1-3-5-7-9-11-21-31-24-13-17-26(18-14-24)23-27(28(26,29)30)19-15-25(16-20-27)32-22-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3;24-25H,3-23H2,1-2H3
InChIKeyVXKKCTSQHHCRRA-UHFFFAOYSA-N
MW1007.28 g/mol
LogP19.57
Rot. Bonds30

About 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane

14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane (PubChem CID 88656869) has the molecular formula C58H104Cl4O4 and a molecular weight of 1007.28 g/mol. Its IUPAC name is 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
PubChem CID88656869
Molecular FormulaC58H104Cl4O4
Molecular Weight1007.28 g/mol
Exact Mass1004.67
IUPAC Name14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl.CCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C30H54Cl2O2.C28H50Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2;1-3-5-7-9-11-21-31-24-13-17-26(18-14-24)23-27(28(26,29)30)19-15-25(16-20-27)32-22-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3;24-25H,3-23H2,1-2H3
InChIKeyVXKKCTSQHHCRRA-UHFFFAOYSA-N
XLogP19.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.28
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane with MolForge

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Related Compounds

14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
CID 18633597
heptoxycyclopropane
CID 54099544
14-fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
1-ethoxy-4-hexoxycyclohexane
CID 147022477
octoxycyclopentane
CID 14691467
pentadecoxycyclopentane
CID 155570194
4-pentoxypiperidine
CID 43167830
1-ethyl-4-hexoxycyclohexane
CID 142019346
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
4-(6-chlorohexoxy)-1,1-dimethylcyclohexane
CID 114340907

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane (CID 88656869) is 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane is CCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl.CCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCC)CC1)C2(Cl)Cl.
What is the InChIKey of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The InChIKey is VXKKCTSQHHCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54Cl2O2.C28H50Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2;1-3-5-7-9-11-21-31-24-13-17-26(18-14-24)23-27(28(26,29)30)19-15-25(16-20-27)32-22-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3;24-25H,3-23H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane has a molecular weight of 1007.28 g/mol, XLogP of 19.57, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 88656869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).