(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol

C22H45FO4 — CID 142810509

IUPAC(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol
SMILESC/C=C(/CO)OC(C)C.C/C=C(\OCCC)C(O)CC(C)(C)C.CC(C)F
InChIInChI=1S/C12H24O2.C7H14O2.C3H7F/c1-6-8-14-11(7-2)10(13)9-12(3,4)5;1-4-7(5-8)9-6(2)3;1-3(2)4/h7,10,13H,6,8-9H2,1-5H3;4,6,8H,5H2,1-3H3;3H,1-2H3/b11-7-;7-4-;
InChIKeyKPRZMCZEBUEQMB-LLYOQGRDSA-N
MW392.60 g/mol
LogP5.79
Rot. Bonds8

About (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol

(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol (PubChem CID 142810509) has the molecular formula C22H45FO4 and a molecular weight of 392.60 g/mol. Its IUPAC name is (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol.

Molecular Properties

Compound Name(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol
PubChem CID142810509
Molecular FormulaC22H45FO4
Molecular Weight392.60 g/mol
Exact Mass392.33
IUPAC Name(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol
SMILESC/C=C(/CO)OC(C)C.C/C=C(\OCCC)C(O)CC(C)(C)C.CC(C)F
InChIInChI=1S/C12H24O2.C7H14O2.C3H7F/c1-6-8-14-11(7-2)10(13)9-12(3,4)5;1-4-7(5-8)9-6(2)3;1-3(2)4/h7,10,13H,6,8-9H2,1-5H3;4,6,8H,5H2,1-3H3;3H,1-2H3/b11-7-;7-4-;
InChIKeyKPRZMCZEBUEQMB-LLYOQGRDSA-N
XLogP5.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol with MolForge

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Launch Full Analysis

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)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
CID 142856848
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
2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol
CID 58529131
2-tert-butyl-6-ethyl-3,4-dihydro-2H-pyran-3,4-diol
CID 122448959
1-(4-Ethyl-4-methylhepta-2,5-dienoxy)-4,4-dimethylpentan-2-ol
CID 123390348
(Z)-3-ethoxy-5,5-dimethylhept-2-en-4-ol
CID 142810502
2,2-Dimethyl-1-(2-methyl-2,3-dihydrofuran-5-yl)butan-1-ol
CID 142883359
(Z)-2,2-dimethyl-5-prop-1-en-2-yloxyoct-5-en-4-ol
CID 143077184
(Z)-6,6-dimethyl-3-propan-2-yloxyhept-2-en-4-ol
CID 143080358
(2R,3S,4R)-6-(2,2-dimethylpropyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
CID 175997583

Frequently Asked Questions

What is the IUPAC name of (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol?
The IUPAC name of (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol (CID 142810509) is (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol.
What is the SMILES notation for (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol?
The canonical SMILES for (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol is C/C=C(/CO)OC(C)C.C/C=C(\OCCC)C(O)CC(C)(C)C.CC(C)F.
What is the InChIKey of (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol?
The InChIKey is KPRZMCZEBUEQMB-LLYOQGRDSA-N. The full InChI is InChI=1S/C12H24O2.C7H14O2.C3H7F/c1-6-8-14-11(7-2)10(13)9-12(3,4)5;1-4-7(5-8)9-6(2)3;1-3(2)4/h7,10,13H,6,8-9H2,1-5H3;4,6,8H,5H2,1-3H3;3H,1-2H3/b11-7-;7-4-;.
What are the key properties of (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol?
(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol has a molecular weight of 392.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol is sourced from PubChem (CID 142810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).