acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate

C29H58O8 — CID 161499009

IUPACacetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate
SMILESC=CC.C=CC.C=CC.CC(=O)O.CCCC(C)COC(C)=O.CCCOC(C)=O.CCCOC(C)=O
InChIInChI=1S/C8H16O2.2C5H10O2.3C3H6.C2H4O2/c1-4-5-7(2)6-10-8(3)9;2*1-3-4-7-5(2)6;3*1-3-2;1-2(3)4/h7H,4-6H2,1-3H3;2*3-4H2,1-2H3;3*3H,1H2,2H3;1H3,(H,3,4)
InChIKeyMHYULFYMDAXYCU-UHFFFAOYSA-N
MW534.78 g/mol
LogP7.57
Rot. Bonds8

About acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate

acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate (PubChem CID 161499009) has the molecular formula C29H58O8 and a molecular weight of 534.78 g/mol. Its IUPAC name is acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate.

Molecular Properties

Compound Nameacetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate
PubChem CID161499009
Molecular FormulaC29H58O8
Molecular Weight534.78 g/mol
Exact Mass534.41
IUPAC Nameacetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate
SMILESC=CC.C=CC.C=CC.CC(=O)O.CCCC(C)COC(C)=O.CCCOC(C)=O.CCCOC(C)=O
InChIInChI=1S/C8H16O2.2C5H10O2.3C3H6.C2H4O2/c1-4-5-7(2)6-10-8(3)9;2*1-3-4-7-5(2)6;3*1-3-2;1-2(3)4/h7H,4-6H2,1-3H3;2*3-4H2,1-2H3;3*3H,1H2,2H3;1H3,(H,3,4)
InChIKeyMHYULFYMDAXYCU-UHFFFAOYSA-N
XLogP7.57
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpentyl carbonofluoridate
CID 175528242
2,5-dimethylhexyl acetate
CID 90020662
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
propyl acetate;hydrate
CID 122690555
2-(2-butoxypropoxy)propyl acetate;prop-1-ene
CID 157070456
2-methylbutyl acetate
CID 90958828
acetaldehyde;2-hex-1-en-3-yloxyethyl acetate
CID 20565579
2-methylpentyl 2-aminopropanoate
CID 103284268
3-formylhexyl acetate
CID 88900072
2-ethenylheptyl acetate
CID 12794026
methane;2-methylbutyl acetate
CID 160631044
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate?
The IUPAC name of acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate (CID 161499009) is acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate.
What is the SMILES notation for acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate?
The canonical SMILES for acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate is C=CC.C=CC.C=CC.CC(=O)O.CCCC(C)COC(C)=O.CCCOC(C)=O.CCCOC(C)=O.
What is the InChIKey of acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate?
The InChIKey is MHYULFYMDAXYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2C5H10O2.3C3H6.C2H4O2/c1-4-5-7(2)6-10-8(3)9;2*1-3-4-7-5(2)6;3*1-3-2;1-2(3)4/h7H,4-6H2,1-3H3;2*3-4H2,1-2H3;3*3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate?
acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate has a molecular weight of 534.78 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate is sourced from PubChem (CID 161499009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).