decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate

C42H74O8 — CID 174649464

IUPACdecan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate
SMILESCC(=O)CCC=C(C)C.CCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C15H30O2.C10H22O.C9H8O4.C8H14O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-2-3-4-5-6-7-8-9-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7(2)5-4-6-8(3)9/h3-14H2,1-2H3;11H,2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,4,6H2,1-3H3
InChIKeyDKDOPENRSBHRNP-UHFFFAOYSA-N
MW707.05 g/mol
LogP11.69
Rot. Bonds25

About decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate

decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate (PubChem CID 174649464) has the molecular formula C42H74O8 and a molecular weight of 707.05 g/mol. Its IUPAC name is decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate.

Molecular Properties

Compound Namedecan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate
PubChem CID174649464
Molecular FormulaC42H74O8
Molecular Weight707.05 g/mol
Exact Mass706.54
IUPAC Namedecan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate
SMILESCC(=O)CCC=C(C)C.CCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C15H30O2.C10H22O.C9H8O4.C8H14O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-2-3-4-5-6-7-8-9-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7(2)5-4-6-8(3)9/h3-14H2,1-2H3;11H,2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,4,6H2,1-3H3
InChIKeyDKDOPENRSBHRNP-UHFFFAOYSA-N
XLogP11.69
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
methyl octanoate;octan-2-one
CID 88642743
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 13-methyltetradec-12-enoate
CID 24973726
heptan-2-one;methyl hexanoate
CID 154942909
3-dodecanoyloxyphthalic acid
CID 139623871
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
acetic acid;methyl hexanoate
CID 174781509
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate?
The IUPAC name of decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate (CID 174649464) is decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate.
What is the SMILES notation for decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate?
The canonical SMILES for decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate is CC(=O)CCC=C(C)C.CCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate?
The InChIKey is DKDOPENRSBHRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C10H22O.C9H8O4.C8H14O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-2-3-4-5-6-7-8-9-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7(2)5-4-6-8(3)9/h3-14H2,1-2H3;11H,2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,4,6H2,1-3H3.
What are the key properties of decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate?
decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate has a molecular weight of 707.05 g/mol, XLogP of 11.69, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate is sourced from PubChem (CID 174649464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).