4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene

C26H42O2 — CID 175436132

IUPAC4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene
SMILESC=CCC(CC=C)(CC=C)C(C)(C)OOC(C)(C)C(CC=C)(CC=C)CC=C
InChIInChI=1S/C26H42O2/c1-11-17-25(18-12-2,19-13-3)23(7,8)27-28-24(9,10)26(20-14-4,21-15-5)22-16-6/h11-16H,1-6,17-22H2,7-10H3
InChIKeyWYISOZUBNUHILD-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.92
Rot. Bonds17

About 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene

4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene (PubChem CID 175436132) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene.

Molecular Properties

Compound Name4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene
PubChem CID175436132
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene
SMILESC=CCC(CC=C)(CC=C)C(C)(C)OOC(C)(C)C(CC=C)(CC=C)CC=C
InChIInChI=1S/C26H42O2/c1-11-17-25(18-12-2,19-13-3)23(7,8)27-28-24(9,10)26(20-14-4,21-15-5)22-16-6/h11-16H,1-6,17-22H2,7-10H3
InChIKeyWYISOZUBNUHILD-UHFFFAOYSA-N
XLogP7.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene?
The IUPAC name of 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene (CID 175436132) is 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene.
What is the SMILES notation for 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene?
The canonical SMILES for 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene is C=CCC(CC=C)(CC=C)C(C)(C)OOC(C)(C)C(CC=C)(CC=C)CC=C.
What is the InChIKey of 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene?
The InChIKey is WYISOZUBNUHILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-11-17-25(18-12-2,19-13-3)23(7,8)27-28-24(9,10)26(20-14-4,21-15-5)22-16-6/h11-16H,1-6,17-22H2,7-10H3.
What are the key properties of 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene?
4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene has a molecular weight of 386.62 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene is sourced from PubChem (CID 175436132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).