(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine

C25H40F2O — CID 143211258

IUPAC(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
SMILESC=C1/C=C(C2CCCC(CCCCC)CC2)\C(F)=C(\F)COC(CCC)CC1
InChIInChI=1S/C25H40F2O/c1-4-6-7-10-20-11-8-12-21(15-14-20)23-17-19(3)13-16-22(9-5-2)28-18-24(26)25(23)27/h17,20-22H,3-16,18H2,1-2H3/b23-17-,25-24-
InChIKeyRQYKZQNWKRPWLK-BCBFZKJFSA-N
MW394.59 g/mol
LogP8.38
Rot. Bonds7

About (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine

(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine (PubChem CID 143211258) has the molecular formula C25H40F2O and a molecular weight of 394.59 g/mol. Its IUPAC name is (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine.

Molecular Properties

Compound Name(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
PubChem CID143211258
Molecular FormulaC25H40F2O
Molecular Weight394.59 g/mol
Exact Mass394.30
IUPAC Name(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
SMILESC=C1/C=C(C2CCCC(CCCCC)CC2)\C(F)=C(\F)COC(CCC)CC1
InChIInChI=1S/C25H40F2O/c1-4-6-7-10-20-11-8-12-21(15-14-20)23-17-19(3)13-16-22(9-5-2)28-18-24(26)25(23)27/h17,20-22H,3-16,18H2,1-2H3/b23-17-,25-24-
InChIKeyRQYKZQNWKRPWLK-BCBFZKJFSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?
The IUPAC name of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine (CID 143211258) is (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine.
What is the SMILES notation for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?
The canonical SMILES for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine is C=C1/C=C(C2CCCC(CCCCC)CC2)\C(F)=C(\F)COC(CCC)CC1.
What is the InChIKey of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?
The InChIKey is RQYKZQNWKRPWLK-BCBFZKJFSA-N. The full InChI is InChI=1S/C25H40F2O/c1-4-6-7-10-20-11-8-12-21(15-14-20)23-17-19(3)13-16-22(9-5-2)28-18-24(26)25(23)27/h17,20-22H,3-16,18H2,1-2H3/b23-17-,25-24-.
What are the key properties of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?
(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine has a molecular weight of 394.59 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine is sourced from PubChem (CID 143211258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).