(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne

C12H16 — CID 5373663

IUPAC(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne
SMILESC#C/C(=C(/C#C)C(C)C)C(C)C
InChIInChI=1S/C12H16/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2,9-10H,3-6H3/b12-11+
InChIKeyXXHBYORQGGRNRS-VAWYXSNFSA-N
MW160.26 g/mol
LogP2.86
Rot. Bonds2

About (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne

(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne (PubChem CID 5373663) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne.

Molecular Properties

Compound Name(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne
PubChem CID5373663
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne
SMILESC#C/C(=C(/C#C)C(C)C)C(C)C
InChIInChI=1S/C12H16/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2,9-10H,3-6H3/b12-11+
InChIKeyXXHBYORQGGRNRS-VAWYXSNFSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Hexen-4-yne, 2-methyl-3-(1-methylethyl)-
CID 144376
(z)-3,4-Dipropylhex-3-ene-1,5-diyne
CID 12585185
(Z)-4,5-dimethyloct-4-en-1,7-diyne
CID 13442495
(E)-5,6-dimethylundec-5-en-1,9-diyne
CID 15627593
(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
(E)-3,4-ditert-butylhex-3-en-1,5-diyne
CID 100967834
3-Penten-1-yne, 4-methyl-3-(1-methylethyl)-
CID 143840
1-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-1-methyl-cyclopropane
CID 600571
Oct-3-ene-1,5-diyne, 3-isopropyl-7-methyl-
CID 5373657
(Z)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne
CID 6537048
(E)-5,6-diethyldec-5-en-3,7-diyne
CID 101280147
5,6-Dimethyldec-5-en-1,9-diyne
CID 4412560

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne?
The IUPAC name of (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne (CID 5373663) is (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne.
What is the SMILES notation for (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne?
The canonical SMILES for (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne is C#C/C(=C(/C#C)C(C)C)C(C)C.
What is the InChIKey of (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne?
The InChIKey is XXHBYORQGGRNRS-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H16/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2,9-10H,3-6H3/b12-11+.
What are the key properties of (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne?
(E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne has a molecular weight of 160.26 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-di(propan-2-yl)hex-3-en-1,5-diyne is sourced from PubChem (CID 5373663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).