2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene

C21H32O — CID 144958919

IUPAC2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene
SMILESC=C=C(C)C1=CCC=C(OCCCCCCCCCC)C=C1
InChIInChI=1S/C21H32O/c1-4-6-7-8-9-10-11-12-18-22-21-15-13-14-20(16-17-21)19(3)5-2/h14-17H,2,4,6-13,18H2,1,3H3
InChIKeyKRRDCAQUDAZUFR-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.65
Rot. Bonds11

About 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene

2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene (PubChem CID 144958919) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene
PubChem CID144958919
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene
SMILESC=C=C(C)C1=CCC=C(OCCCCCCCCCC)C=C1
InChIInChI=1S/C21H32O/c1-4-6-7-8-9-10-11-12-18-22-21-15-13-14-20(16-17-21)19(3)5-2/h14-17H,2,4,6-13,18H2,1,3H3
InChIKeyKRRDCAQUDAZUFR-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.65
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-heptoxycyclohexa-1,3-diene
CID 21485321
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
ethane;4-octadecoxycyclohepta-2,4-dien-1-amine;propane;uranium
CID 142260235
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
3-methylbuta-1,2-diene;1-pentoxynaphthalene
CID 174706158
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
dodecylmercury;hydrate
CID 78070234
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
1-(2-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705

Frequently Asked Questions

What is the IUPAC name of 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene?
The IUPAC name of 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene (CID 144958919) is 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene?
The canonical SMILES for 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene is C=C=C(C)C1=CCC=C(OCCCCCCCCCC)C=C1.
What is the InChIKey of 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene?
The InChIKey is KRRDCAQUDAZUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-4-6-7-8-9-10-11-12-18-22-21-15-13-14-20(16-17-21)19(3)5-2/h14-17H,2,4,6-13,18H2,1,3H3.
What are the key properties of 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene?
2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene has a molecular weight of 300.49 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 144958919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).