hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene

C15H20O — CID 21485718

IUPAChex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CCCCC.CCCOc1cc2cc-2c1
InChIInChI=1S/C9H10O.C6H10/c1-2-3-10-9-5-7-4-8(7)6-9;1-3-5-6-4-2/h4-6H,2-3H2,1H3;1H,4-6H2,2H3
InChIKeyRRVRQCQVDFXCKL-UHFFFAOYSA-N
MW216.32 g/mol
LogP4.27
Rot. Bonds5

About hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene

hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 21485718) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Namehex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID21485718
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Namehex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CCCCC.CCCOc1cc2cc-2c1
InChIInChI=1S/C9H10O.C6H10/c1-2-3-10-9-5-7-4-8(7)6-9;1-3-5-6-4-2/h4-6H,2-3H2,1H3;1H,4-6H2,2H3
InChIKeyRRVRQCQVDFXCKL-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
CID 174509817
1,3,5-tributoxybenzene
CID 15933337
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CID 71601135
N-but-3-ynyl-4-propoxyaniline
CID 63655083
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-hex-5-ynoxy-5-methylphenol
CID 142382541
hex-1-yne;iodocopper
CID 135050034
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
1,3-dibromo-5-propoxybenzene
CID 58270933
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
oct-1-yne
CID 19597608

Frequently Asked Questions

What is the IUPAC name of hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene (CID 21485718) is hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene is C#CCCCC.CCCOc1cc2cc-2c1.
What is the InChIKey of hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is RRVRQCQVDFXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C6H10/c1-2-3-10-9-5-7-4-8(7)6-9;1-3-5-6-4-2/h4-6H,2-3H2,1H3;1H,4-6H2,2H3.
What are the key properties of hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 216.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 21485718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).