2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene

C15H26O — CID 163676731

IUPAC2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene
SMILESCCCCO[C@@H](C)C1=CCC(C(C)C)C=C1
InChIInChI=1S/C15H26O/c1-5-6-11-16-13(4)15-9-7-14(8-10-15)12(2)3/h7,9-10,12-14H,5-6,8,11H2,1-4H3/t13-,14?/m0/s1
InChIKeyJHHSGEZVYNGOIA-LSLKUGRBSA-N
MW222.37 g/mol
LogP4.35
Rot. Bonds6

About 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene

2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 163676731) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID163676731
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene
SMILESCCCCO[C@@H](C)C1=CCC(C(C)C)C=C1
InChIInChI=1S/C15H26O/c1-5-6-11-16-13(4)15-9-7-14(8-10-15)12(2)3/h7,9-10,12-14H,5-6,8,11H2,1-4H3/t13-,14?/m0/s1
InChIKeyJHHSGEZVYNGOIA-LSLKUGRBSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxolane
CID 131751905
Quinceoxepine
CID 131752304
Marmelo oxide B
CID 14379831
Marmelo oxide A
CID 14379832
5,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108398
4-Methyl-2-(3-methylbuta-1,3-dienyl)oxolane
CID 86247097
2-Isopropyl-4-methyl-3,6-dihydro-2h-pyran
CID 12283089
2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin
CID 14805464
(2R,3S)-2-ethyl-3-methyl-3,6-dihydro-2H-pyran
CID 122471233
6-Fluoro-5-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene
CID 90958830
2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene
CID 129313751

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene (CID 163676731) is 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene is CCCCO[C@@H](C)C1=CCC(C(C)C)C=C1.
What is the InChIKey of 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is JHHSGEZVYNGOIA-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H26O/c1-5-6-11-16-13(4)15-9-7-14(8-10-15)12(2)3/h7,9-10,12-14H,5-6,8,11H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene?
2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 222.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 163676731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).