acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)

C30H60O8 — CID 173429832

IUPACacetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
SMILESCC(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-6-7(4-2)8(9)10;1-2(3)4/h2-11H2,1H3,(H,13,14);2*7H,3-6H2,1-2H3,(H,9,10);1H3,(H,3,4)
InChIKeyVSZCDCWZDQRCBU-UHFFFAOYSA-N
MW548.80 g/mol
LogP8.66
Rot. Bonds20

About acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)

acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid) (PubChem CID 173429832) has the molecular formula C30H60O8 and a molecular weight of 548.80 g/mol. Its IUPAC name is acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid).

Molecular Properties

Compound Nameacetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
PubChem CID173429832
Molecular FormulaC30H60O8
Molecular Weight548.80 g/mol
Exact Mass548.43
IUPAC Nameacetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
SMILESCC(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-6-7(4-2)8(9)10;1-2(3)4/h2-11H2,1H3,(H,13,14);2*7H,3-6H2,1-2H3,(H,9,10);1H3,(H,3,4)
InChIKeyVSZCDCWZDQRCBU-UHFFFAOYSA-N
XLogP8.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 173454892
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-ethylhexadecanedioic acid
CID 88785674
2-ethylhexanoic acid;hexadecane
CID 174408772
butanoic acid;2-ethyloctanoic acid
CID 87720889
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltetradecanedioic acid
CID 21327661
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741

Frequently Asked Questions

What is the IUPAC name of acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)?
The IUPAC name of acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid) (CID 173429832) is acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid).
What is the SMILES notation for acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)?
The canonical SMILES for acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid) is CC(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)?
The InChIKey is VSZCDCWZDQRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-6-7(4-2)8(9)10;1-2(3)4/h2-11H2,1H3,(H,13,14);2*7H,3-6H2,1-2H3,(H,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)?
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid) has a molecular weight of 548.80 g/mol, XLogP of 8.66, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid) is sourced from PubChem (CID 173429832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).