(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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Related Compounds

(E)-N-methoxy-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine
CID 118711638
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623
2-phenylethanol;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 174815775
10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal
CID 141352216
(4R)-2-deuterio-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 10796799
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459
(1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
CID 162887924
2-hydroxy-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzamide
CID 44507631
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631

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).