1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene

C18H24 — CID 177459940

IUPAC1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene
SMILESC#Cc1ccc(CC[C@@H](C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24/c1-5-17-11-13-18(14-12-17)10-9-16(4)8-6-7-15(2)3/h1,7,11-14,16H,6,8-10H2,2-4H3/t16-/m0/s1
InChIKeyGPZFLVZUCKJXHB-INIZCTEOSA-N
MW240.39 g/mol
LogP4.98
Rot. Bonds6

About 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene

1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene (PubChem CID 177459940) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene.

Molecular Properties

Compound Name1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene
PubChem CID177459940
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene
SMILESC#Cc1ccc(CC[C@@H](C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24/c1-5-17-11-13-18(14-12-17)10-9-16(4)8-6-7-15(2)3/h1,7,11-14,16H,6,8-10H2,2-4H3/t16-/m0/s1
InChIKeyGPZFLVZUCKJXHB-INIZCTEOSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.98
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 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene?
The IUPAC name of 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene (CID 177459940) is 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene.
What is the SMILES notation for 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene?
The canonical SMILES for 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene is C#Cc1ccc(CC[C@@H](C)CCC=C(C)C)cc1.
What is the InChIKey of 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene?
The InChIKey is GPZFLVZUCKJXHB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24/c1-5-17-11-13-18(14-12-17)10-9-16(4)8-6-7-15(2)3/h1,7,11-14,16H,6,8-10H2,2-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene?
1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene has a molecular weight of 240.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,7-dimethyloct-6-enyl]-4-ethynylbenzene is sourced from PubChem (CID 177459940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).