heptakis(decanedioic acid);ethene

C72H130O28 — CID 173236204

IUPACheptakis(decanedioic acid);ethene
SMILESC=C.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/7C10H18O4.C2H4/c7*11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2/h7*1-8H2,(H,11,12)(H,13,14);1-2H2
InChIKeyGKQWCJPYVKWYRF-UHFFFAOYSA-N
MW1443.80 g/mol
LogP16.74
Rot. Bonds63

About heptakis(decanedioic acid);ethene

heptakis(decanedioic acid);ethene (PubChem CID 173236204) has the molecular formula C72H130O28 and a molecular weight of 1443.80 g/mol. Its IUPAC name is heptakis(decanedioic acid);ethene.

Molecular Properties

Compound Nameheptakis(decanedioic acid);ethene
PubChem CID173236204
Molecular FormulaC72H130O28
Molecular Weight1443.80 g/mol
Exact Mass1442.87
IUPAC Nameheptakis(decanedioic acid);ethene
SMILESC=C.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/7C10H18O4.C2H4/c7*11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2/h7*1-8H2,(H,11,12)(H,13,14);1-2H2
InChIKeyGKQWCJPYVKWYRF-UHFFFAOYSA-N
XLogP16.74
TPSA522.20 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds63
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.80
LogP ≤ 516.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

ethene;hexanedioic acid
CID 173462672
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
heptanedioic acid;dihydrochloride
CID 87431923

Frequently Asked Questions

What is the IUPAC name of heptakis(decanedioic acid);ethene?
The IUPAC name of heptakis(decanedioic acid);ethene (CID 173236204) is heptakis(decanedioic acid);ethene.
What is the SMILES notation for heptakis(decanedioic acid);ethene?
The canonical SMILES for heptakis(decanedioic acid);ethene is C=C.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of heptakis(decanedioic acid);ethene?
The InChIKey is GKQWCJPYVKWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/7C10H18O4.C2H4/c7*11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2/h7*1-8H2,(H,11,12)(H,13,14);1-2H2.
What are the key properties of heptakis(decanedioic acid);ethene?
heptakis(decanedioic acid);ethene has a molecular weight of 1443.80 g/mol, XLogP of 16.74, 63 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(decanedioic acid);ethene is sourced from PubChem (CID 173236204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).