(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene

C13H24 — CID 5370147

IUPAC(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene
SMILESC=C(/C=C(\C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24/c1-10(12(3,4)5)9-11(2)13(6,7)8/h9H,1H2,2-8H3/b11-9+
InChIKeyRTSPCUSBLOXPSI-PKNBQFBNSA-N
MW180.33 g/mol
LogP4.58
Rot. Bonds1

About (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene

(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene (PubChem CID 5370147) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene.

Molecular Properties

Compound Name(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene
PubChem CID5370147
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene
SMILESC=C(/C=C(\C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24/c1-10(12(3,4)5)9-11(2)13(6,7)8/h9H,1H2,2-8H3/b11-9+
InChIKeyRTSPCUSBLOXPSI-PKNBQFBNSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene?
The IUPAC name of (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene (CID 5370147) is (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene.
What is the SMILES notation for (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene?
The canonical SMILES for (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene is C=C(/C=C(\C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene?
The InChIKey is RTSPCUSBLOXPSI-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24/c1-10(12(3,4)5)9-11(2)13(6,7)8/h9H,1H2,2-8H3/b11-9+.
What are the key properties of (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene?
(E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene has a molecular weight of 180.33 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene is sourced from PubChem (CID 5370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).