(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene

C13H16 — CID 101100723

IUPAC(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene
SMILESC#C/C=C/C1=CC[C@@H](C(=C)C)CC1
InChIInChI=1S/C13H16/c1-4-5-6-12-7-9-13(10-8-12)11(2)3/h1,5-7,13H,2,8-10H2,3H3/b6-5+/t13-/m1/s1
InChIKeyGXMKYCNIKXUYJK-URWSZGRFSA-N
MW172.27 g/mol
LogP3.48
Rot. Bonds2

About (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene

(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene (PubChem CID 101100723) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene
PubChem CID101100723
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene
SMILESC#C/C=C/C1=CC[C@@H](C(=C)C)CC1
InChIInChI=1S/C13H16/c1-4-5-6-12-7-9-13(10-8-12)11(2)3/h1,5-7,13H,2,8-10H2,3H3/b6-5+/t13-/m1/s1
InChIKeyGXMKYCNIKXUYJK-URWSZGRFSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene (CID 101100723) is (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene is C#C/C=C/C1=CC[C@@H](C(=C)C)CC1.
What is the InChIKey of (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene?
The InChIKey is GXMKYCNIKXUYJK-URWSZGRFSA-N. The full InChI is InChI=1S/C13H16/c1-4-5-6-12-7-9-13(10-8-12)11(2)3/h1,5-7,13H,2,8-10H2,3H3/b6-5+/t13-/m1/s1.
What are the key properties of (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene?
(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene has a molecular weight of 172.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 101100723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).