dodecanedioic acid;bis(tridecanedioic acid)

C38H70O12 — CID 87373965

IUPACdodecanedioic acid;bis(tridecanedioic acid)
SMILESO=C(O)CCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C13H24O4.C12H22O4/c2*14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-11H2,(H,14,15)(H,16,17);1-10H2,(H,13,14)(H,15,16)
InChIKeyJAUCKRVJKTVFQY-UHFFFAOYSA-N
MW718.97 g/mol
LogP9.95
Rot. Bonds35

About dodecanedioic acid;bis(tridecanedioic acid)

dodecanedioic acid;bis(tridecanedioic acid) (PubChem CID 87373965) has the molecular formula C38H70O12 and a molecular weight of 718.97 g/mol. Its IUPAC name is dodecanedioic acid;bis(tridecanedioic acid).

Molecular Properties

Compound Namedodecanedioic acid;bis(tridecanedioic acid)
PubChem CID87373965
Molecular FormulaC38H70O12
Molecular Weight718.97 g/mol
Exact Mass718.49
IUPAC Namedodecanedioic acid;bis(tridecanedioic acid)
SMILESO=C(O)CCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C13H24O4.C12H22O4/c2*14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-11H2,(H,14,15)(H,16,17);1-10H2,(H,13,14)(H,15,16)
InChIKeyJAUCKRVJKTVFQY-UHFFFAOYSA-N
XLogP9.95
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
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
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694
heptanedioic acid;dihydrochloride
CID 87431923
azane;tridecanedioic acid
CID 174979532

Frequently Asked Questions

What is the IUPAC name of dodecanedioic acid;bis(tridecanedioic acid)?
The IUPAC name of dodecanedioic acid;bis(tridecanedioic acid) (CID 87373965) is dodecanedioic acid;bis(tridecanedioic acid).
What is the SMILES notation for dodecanedioic acid;bis(tridecanedioic acid)?
The canonical SMILES for dodecanedioic acid;bis(tridecanedioic acid) is O=C(O)CCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanedioic acid;bis(tridecanedioic acid)?
The InChIKey is JAUCKRVJKTVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H24O4.C12H22O4/c2*14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-11H2,(H,14,15)(H,16,17);1-10H2,(H,13,14)(H,15,16).
What are the key properties of dodecanedioic acid;bis(tridecanedioic acid)?
dodecanedioic acid;bis(tridecanedioic acid) has a molecular weight of 718.97 g/mol, XLogP of 9.95, 35 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid;bis(tridecanedioic acid) is sourced from PubChem (CID 87373965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).