ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate

C34H62O9 — CID 70857469

IUPACditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC(=O)OC(C)(C)C)(OC(C)(C)O)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C34H62O9/c1-10-11-12-16-19-22-33(39-24-25-40-33)23-20-17-14-13-15-18-21-27(35)34(43-32(8,9)38,29(37)42-31(5,6)7)26-28(36)41-30(2,3)4/h18,21,27,35,38H,10-17,19-20,22-26H2,1-9H3/b21-18+/t27-,34?/m0/s1
InChIKeyWRHQSEZQYQXCDF-FAMRFEOHSA-N
MW614.86 g/mol
LogP6.91
Rot. Bonds20

About ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate

ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate (PubChem CID 70857469) has the molecular formula C34H62O9 and a molecular weight of 614.86 g/mol. Its IUPAC name is ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
PubChem CID70857469
Molecular FormulaC34H62O9
Molecular Weight614.86 g/mol
Exact Mass614.44
IUPAC Nameditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC(=O)OC(C)(C)C)(OC(C)(C)O)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C34H62O9/c1-10-11-12-16-19-22-33(39-24-25-40-33)23-20-17-14-13-15-18-21-27(35)34(43-32(8,9)38,29(37)42-31(5,6)7)26-28(36)41-30(2,3)4/h18,21,27,35,38H,10-17,19-20,22-26H2,1-9H3/b21-18+/t27-,34?/m0/s1
InChIKeyWRHQSEZQYQXCDF-FAMRFEOHSA-N
XLogP6.91
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 90060256
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol
CID 70857467
ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate
CID 154285144
tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
CID 101246567
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 140681688
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 90060104
tert-butyl (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 123917820
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate?
The IUPAC name of ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate (CID 70857469) is ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate.
What is the SMILES notation for ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate?
The canonical SMILES for ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate is CCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC(=O)OC(C)(C)C)(OC(C)(C)O)C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate?
The InChIKey is WRHQSEZQYQXCDF-FAMRFEOHSA-N. The full InChI is InChI=1S/C34H62O9/c1-10-11-12-16-19-22-33(39-24-25-40-33)23-20-17-14-13-15-18-21-27(35)34(43-32(8,9)38,29(37)42-31(5,6)7)26-28(36)41-30(2,3)4/h18,21,27,35,38H,10-17,19-20,22-26H2,1-9H3/b21-18+/t27-,34?/m0/s1.
What are the key properties of ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate?
ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate has a molecular weight of 614.86 g/mol, XLogP of 6.91, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate is sourced from PubChem (CID 70857469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).