1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)

C28H56O8 — CID 158100974

IUPAC1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)
SMILESC/C=C\C/C=C\C.C/C=C\C/C=C\C.CC.CC.CC(=O)OC(CO)CO.CC(=O)OCC(O)CO
InChIInChI=1S/2C7H12.2C5H10O4.2C2H6/c2*1-3-5-7-6-4-2;1-4(7)9-3-5(8)2-6;1-4(8)9-5(2-6)3-7;2*1-2/h2*3-6H,7H2,1-2H3;5-6,8H,2-3H2,1H3;5-7H,2-3H2,1H3;2*1-2H3/b2*5-3-,6-4-;;;;
InChIKeyFPGDOJWPNFCPCG-FRRYMJEWSA-N
MW520.75 g/mol
LogP4.92
Rot. Bonds10

About 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)

1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene) (PubChem CID 158100974) has the molecular formula C28H56O8 and a molecular weight of 520.75 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene).

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)
PubChem CID158100974
Molecular FormulaC28H56O8
Molecular Weight520.75 g/mol
Exact Mass520.40
IUPAC Name1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)
SMILESC/C=C\C/C=C\C.C/C=C\C/C=C\C.CC.CC.CC(=O)OC(CO)CO.CC(=O)OCC(O)CO
InChIInChI=1S/2C7H12.2C5H10O4.2C2H6/c2*1-3-5-7-6-4-2;1-4(7)9-3-5(8)2-6;1-4(8)9-5(2-6)3-7;2*1-2/h2*3-6H,7H2,1-2H3;5-6,8H,2-3H2,1H3;5-7H,2-3H2,1H3;2*1-2H3/b2*5-3-,6-4-;;;;
InChIKeyFPGDOJWPNFCPCG-FRRYMJEWSA-N
XLogP4.92
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.75
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)?
The IUPAC name of 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene) (CID 158100974) is 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene).
What is the SMILES notation for 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)?
The canonical SMILES for 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene) is C/C=C\C/C=C\C.C/C=C\C/C=C\C.CC.CC.CC(=O)OC(CO)CO.CC(=O)OCC(O)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)?
The InChIKey is FPGDOJWPNFCPCG-FRRYMJEWSA-N. The full InChI is InChI=1S/2C7H12.2C5H10O4.2C2H6/c2*1-3-5-7-6-4-2;1-4(7)9-3-5(8)2-6;1-4(8)9-5(2-6)3-7;2*1-2/h2*3-6H,7H2,1-2H3;5-6,8H,2-3H2,1H3;5-7H,2-3H2,1H3;2*1-2H3/b2*5-3-,6-4-;;;;.
What are the key properties of 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)?
1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene) has a molecular weight of 520.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene) is sourced from PubChem (CID 158100974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).