bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)

C54H96O8 — CID 175233693

IUPACbis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)
SMILESCC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)OC1=CC=CC1.CC(C)CCCCCCCC(=O)OC1=CC=CC1
InChIInChI=1S/2C16H26O2.2C11H22O2/c2*1-14(2)10-6-4-3-5-7-13-16(17)18-15-11-8-9-12-15;2*1-10(2)8-6-4-3-5-7-9-11(12)13/h2*8-9,11,14H,3-7,10,12-13H2,1-2H3;2*10H,3-9H2,1-2H3,(H,12,13)
InChIKeyANMQLSFZPIAUEM-UHFFFAOYSA-N
MW873.35 g/mol
LogP16.44
Rot. Bonds34

About bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)

bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid) (PubChem CID 175233693) has the molecular formula C54H96O8 and a molecular weight of 873.35 g/mol. Its IUPAC name is bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid).

Molecular Properties

Compound Namebis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)
PubChem CID175233693
Molecular FormulaC54H96O8
Molecular Weight873.35 g/mol
Exact Mass872.71
IUPAC Namebis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)
SMILESCC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)OC1=CC=CC1.CC(C)CCCCCCCC(=O)OC1=CC=CC1
InChIInChI=1S/2C16H26O2.2C11H22O2/c2*1-14(2)10-6-4-3-5-7-13-16(17)18-15-11-8-9-12-15;2*1-10(2)8-6-4-3-5-7-9-11(12)13/h2*8-9,11,14H,3-7,10,12-13H2,1-2H3;2*10H,3-9H2,1-2H3,(H,12,13)
InChIKeyANMQLSFZPIAUEM-UHFFFAOYSA-N
XLogP16.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.35
LogP ≤ 516.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87200881
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methoxymethane;16-methylheptadecanoic acid
CID 175921970
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
cyclohexene;6-methylheptanoic acid
CID 129275318

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)?
The IUPAC name of bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid) (CID 175233693) is bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid).
What is the SMILES notation for bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)?
The canonical SMILES for bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid) is CC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)O.CC(C)CCCCCCCC(=O)OC1=CC=CC1.CC(C)CCCCCCCC(=O)OC1=CC=CC1.
What is the InChIKey of bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)?
The InChIKey is ANMQLSFZPIAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26O2.2C11H22O2/c2*1-14(2)10-6-4-3-5-7-13-16(17)18-15-11-8-9-12-15;2*1-10(2)8-6-4-3-5-7-9-11(12)13/h2*8-9,11,14H,3-7,10,12-13H2,1-2H3;2*10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid)?
bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid) has a molecular weight of 873.35 g/mol, XLogP of 16.44, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-dien-1-yl 9-methyldecanoate);bis(9-methyldecanoic acid) is sourced from PubChem (CID 175233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).