heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate

C48H84O20 — CID 157481862

IUPACheptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
SMILESC.CC(C)(C)OC(=O)C(CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(CCCCCC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C27H48O8.C11H16O8.C9H16O4.CH4/c1-24(2,3)32-20(28)18(21(29)33-25(4,5)6)16-14-13-15-17-19(22(30)34-26(7,8)9)23(31)35-27(10,11)12;12-8(13)6(9(14)15)4-2-1-3-5-7(10(16)17)11(18)19;10-8(11)6-4-2-1-3-5-7-9(12)13;/h18-19H,13-17H2,1-12H3;6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-7H2,(H,10,11)(H,12,13);1H4
InChIKeyBWGDMCLCVVXTAP-UHFFFAOYSA-N
MW981.18 g/mol
LogP8.57
Rot. Bonds28

About heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate

heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate (PubChem CID 157481862) has the molecular formula C48H84O20 and a molecular weight of 981.18 g/mol. Its IUPAC name is heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate.

Molecular Properties

Compound Nameheptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
PubChem CID157481862
Molecular FormulaC48H84O20
Molecular Weight981.18 g/mol
Exact Mass980.56
IUPAC Nameheptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
SMILESC.CC(C)(C)OC(=O)C(CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(CCCCCC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C27H48O8.C11H16O8.C9H16O4.CH4/c1-24(2,3)32-20(28)18(21(29)33-25(4,5)6)16-14-13-15-17-19(22(30)34-26(7,8)9)23(31)35-27(10,11)12;12-8(13)6(9(14)15)4-2-1-3-5-7(10(16)17)11(18)19;10-8(11)6-4-2-1-3-5-7-9(12)13;/h18-19H,13-17H2,1-12H3;6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-7H2,(H,10,11)(H,12,13);1H4
InChIKeyBWGDMCLCVVXTAP-UHFFFAOYSA-N
XLogP8.57
TPSA329.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.18
LogP ≤ 58.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 139967300
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062

Frequently Asked Questions

What is the IUPAC name of heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate?
The IUPAC name of heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate (CID 157481862) is heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate.
What is the SMILES notation for heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate?
The canonical SMILES for heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate is C.CC(C)(C)OC(=O)C(CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(CCCCCC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CCCCCCCC(=O)O.
What is the InChIKey of heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate?
The InChIKey is BWGDMCLCVVXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8.C11H16O8.C9H16O4.CH4/c1-24(2,3)32-20(28)18(21(29)33-25(4,5)6)16-14-13-15-17-19(22(30)34-26(7,8)9)23(31)35-27(10,11)12;12-8(13)6(9(14)15)4-2-1-3-5-7(10(16)17)11(18)19;10-8(11)6-4-2-1-3-5-7-9(12)13;/h18-19H,13-17H2,1-12H3;6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-7H2,(H,10,11)(H,12,13);1H4.
What are the key properties of heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate?
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate has a molecular weight of 981.18 g/mol, XLogP of 8.57, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate is sourced from PubChem (CID 157481862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).