1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

C30H64O7S2 — CID 174769515

IUPAC1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C24H50O.2C2H4O2S.C2H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2*3-2(4)1-5;3-1-2-4/h3-24H2,1-2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyYLHBRFFYWWOTPJ-UHFFFAOYSA-N
MW600.97 g/mol
LogP7.82
Rot. Bonds25

About 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (PubChem CID 174769515) has the molecular formula C30H64O7S2 and a molecular weight of 600.97 g/mol. Its IUPAC name is 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
PubChem CID174769515
Molecular FormulaC30H64O7S2
Molecular Weight600.97 g/mol
Exact Mass600.41
IUPAC Name1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C24H50O.2C2H4O2S.C2H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2*3-2(4)1-5;3-1-2-4/h3-24H2,1-2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyYLHBRFFYWWOTPJ-UHFFFAOYSA-N
XLogP7.82
TPSA124.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 57.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 175114778
docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 159242732
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173013653
ethane-1,2-diol;ethene;1-heptoxyheptane
CID 87122175
ethane-1,2-diol;2-octoxyethanol
CID 87517178
ethane-1,2-diol;ethene;1-hexoxyhexane
CID 87095101
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173005650
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
15-pentoxypentadecanoic acid
CID 89280169
tetrakis(ethane-1,2-diol);silane;2-tridecoxyethanol
CID 175031479
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The IUPAC name of 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (CID 174769515) is 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid).
What is the SMILES notation for 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The canonical SMILES for 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is CCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The InChIKey is YLHBRFFYWWOTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.2C2H4O2S.C2H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2*3-2(4)1-5;3-1-2-4/h3-24H2,1-2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid) has a molecular weight of 600.97 g/mol, XLogP of 7.82, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174769515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).