ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol

C24H46F2O4 — CID 142856848

IUPACethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
SMILESC/C=C(\OC(C)C)C(O)C1(C)CC1.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC
InChIInChI=1S/C11H20O2.C9H14F2O2.2C2H6/c1-5-9(13-8(2)3)10(12)11(4)6-7-11;1-4-7(13-6-3)8(12)9(10,11)5-2;2*1-2/h5,8,10,12H,6-7H2,1-4H3;4-5,8,12H,2,6H2,1,3H3;2*1-2H3/b9-5-;7-4-;;
InChIKeyLHDYMMKXYYNTHI-IKCOWQSQSA-N
MW436.62 g/mol
LogP6.64
Rot. Bonds9

About ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol (PubChem CID 142856848) has the molecular formula C24H46F2O4 and a molecular weight of 436.62 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
PubChem CID142856848
Molecular FormulaC24H46F2O4
Molecular Weight436.62 g/mol
Exact Mass436.34
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
SMILESC/C=C(\OC(C)C)C(O)C1(C)CC1.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC
InChIInChI=1S/C11H20O2.C9H14F2O2.2C2H6/c1-5-9(13-8(2)3)10(12)11(4)6-7-11;1-4-7(13-6-3)8(12)9(10,11)5-2;2*1-2/h5,8,10,12H,6-7H2,1-4H3;4-5,8,12H,2,6H2,1,3H3;2*1-2H3/b9-5-;7-4-;;
InChIKeyLHDYMMKXYYNTHI-IKCOWQSQSA-N
XLogP6.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(1-methylcyclopropyl)-(2-methyl-2,3-dihydrofuran-5-yl)methanol
CID 142810527
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol
CID 142883227
ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol
CID 143076474
3,4-dihydro-2H-pyran-6-yl-(2-fluoro-1-methylcyclopropyl)methanol
CID 130855556
ethane;2-fluoro-1-(4-methyl-2H-pyran-6-yl)propan-1-ol;2-methoxy-3-methyl-1-(1-methylcyclopropyl)but-2-en-1-ol
CID 142810089
(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol
CID 142810509
(1-Methylcyclopropyl)-(2-methyl-2,3-dihydrofuran-5-yl)methanol
CID 142810529
(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
CID 142856849
(Z)-2-ethoxy-1-(1-methylcyclopropyl)but-2-en-1-ol
CID 143076803

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol (CID 142856848) is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol is C/C=C(\OC(C)C)C(O)C1(C)CC1.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol?
The InChIKey is LHDYMMKXYYNTHI-IKCOWQSQSA-N. The full InChI is InChI=1S/C11H20O2.C9H14F2O2.2C2H6/c1-5-9(13-8(2)3)10(12)11(4)6-7-11;1-4-7(13-6-3)8(12)9(10,11)5-2;2*1-2/h5,8,10,12H,6-7H2,1-4H3;4-5,8,12H,2,6H2,1,3H3;2*1-2H3/b9-5-;7-4-;;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol?
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol has a molecular weight of 436.62 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol is sourced from PubChem (CID 142856848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).