1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol

C27H43F5O3 — CID 151896804

IUPAC1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
SMILESCCCCCCCCC(CCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C27H43F5O3/c1-4-7-8-9-11-14-17-20(27(33,34-5-2)35-6-3)18-15-12-10-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,33H,4-19H2,1-3H3
InChIKeySRXDLVUNKBBLPP-UHFFFAOYSA-N
MW510.63 g/mol
LogP8.35
Rot. Bonds20

About 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol

1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol (PubChem CID 151896804) has the molecular formula C27H43F5O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
PubChem CID151896804
Molecular FormulaC27H43F5O3
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
SMILESCCCCCCCCC(CCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C27H43F5O3/c1-4-7-8-9-11-14-17-20(27(33,34-5-2)35-6-3)18-15-12-10-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,33H,4-19H2,1-3H3
InChIKeySRXDLVUNKBBLPP-UHFFFAOYSA-N
XLogP8.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol (CID 151896804) is 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol is CCCCCCCCC(CCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol?
The InChIKey is SRXDLVUNKBBLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F5O3/c1-4-7-8-9-11-14-17-20(27(33,34-5-2)35-6-3)18-15-12-10-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,33H,4-19H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol?
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol has a molecular weight of 510.63 g/mol, XLogP of 8.35, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol is sourced from PubChem (CID 151896804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).