(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene

C10H18O2 — CID 134979643

IUPAC(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
SMILESC=C[C@H](OOC)[C@@H](C)[C@@H](C)C=C
InChIInChI=1S/C10H18O2/c1-6-8(3)9(4)10(7-2)12-11-5/h6-10H,1-2H2,3-5H3/t8-,9-,10-/m0/s1
InChIKeyTZXKDUPFABCXEH-GUBZILKMSA-N
MW170.25 g/mol
LogP2.58
Rot. Bonds6

About (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene

(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene (PubChem CID 134979643) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
PubChem CID134979643
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
SMILESC=C[C@H](OOC)[C@@H](C)[C@@H](C)C=C
InChIInChI=1S/C10H18O2/c1-6-8(3)9(4)10(7-2)12-11-5/h6-10H,1-2H2,3-5H3/t8-,9-,10-/m0/s1
InChIKeyTZXKDUPFABCXEH-GUBZILKMSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.58
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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Related Compounds

1-Heptene, 5-methoxy-4-methyl-
CID 551990
3-butan-2-yl-3H-dioxole
CID 18341890
5-Methoxy-4-(methoxymethyl)hex-1-ene
CID 89049171
3-butan-2-yl-3H-dioxole;propane
CID 158632811
3-Tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene
CID 168873082
3-Butylperoxy-3-ethenyl-4,4-dimethylhex-1-ene
CID 171485789
4-(2-Methylbutan-2-ylperoxymethyl)hepta-1,6-diene
CID 173265051
Trimethyl 5-methylhex-1-en-3-yl silicate
CID 175216166
3-Ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene
CID 101410687

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene?
The IUPAC name of (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene (CID 134979643) is (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene.
What is the SMILES notation for (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene?
The canonical SMILES for (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene is C=C[C@H](OOC)[C@@H](C)[C@@H](C)C=C.
What is the InChIKey of (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene?
The InChIKey is TZXKDUPFABCXEH-GUBZILKMSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-8(3)9(4)10(7-2)12-11-5/h6-10H,1-2H2,3-5H3/t8-,9-,10-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene?
(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene has a molecular weight of 170.25 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene is sourced from PubChem (CID 134979643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).