1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene

C33H64O — CID 70523639

IUPAC1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene
SMILESCC(C)OC1(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C(C(C)C)(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C33H64O/c1-19(2)28-29(20(3)4)31(22(7)8,23(9)10)32(24(11)12,25(13)14)33(26(15)16,34-27(17)18)30(28)21(5)6/h19-27,29H,1-18H3
InChIKeyWZVZYFIQNKKGQL-UHFFFAOYSA-N
MW476.87 g/mol
LogP10.30
Rot. Bonds10

About 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene

1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene (PubChem CID 70523639) has the molecular formula C33H64O and a molecular weight of 476.87 g/mol. Its IUPAC name is 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene.

Molecular Properties

Compound Name1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene
PubChem CID70523639
Molecular FormulaC33H64O
Molecular Weight476.87 g/mol
Exact Mass476.50
IUPAC Name1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene
SMILESCC(C)OC1(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C(C(C)C)(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C33H64O/c1-19(2)28-29(20(3)4)31(22(7)8,23(9)10)32(24(11)12,25(13)14)33(26(15)16,34-27(17)18)30(28)21(5)6/h19-27,29H,1-18H3
InChIKeyWZVZYFIQNKKGQL-UHFFFAOYSA-N
XLogP10.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.87
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Theaspirane
CID 61953
1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5R)-rel-
CID 11298500
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5S)-rel-
CID 11435500
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)-
CID 6431226
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5S)-
CID 21155955
(2R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene
CID 181807
4,5-dimethyl-2-(2,4,4-trimethylpentyl)-3,6-dihydro-2H-pyran
CID 101793271
(Dodecyloxy)trimethyl-cyclohexene
CID 129703397
3,6,6-trimethyl-3,4,5,7,8,9-hexahydro-1H-2-benzoxepine
CID 85838875
(2S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene
CID 181806
2,4-Dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran
CID 54233942
1,1,2,3,3-Pentamethyl-4-[(1,1,2,3,3-pentamethyl-2-propyl-4,5,6,7-tetrahydroinden-4-yl)oxy]-2-propyl-4,5,6,7-tetrahydroindene
CID 57163870

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene?
The IUPAC name of 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene (CID 70523639) is 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene.
What is the SMILES notation for 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene?
The canonical SMILES for 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene is CC(C)OC1(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C(C(C)C)(C(C)C)C1(C(C)C)C(C)C.
What is the InChIKey of 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene?
The InChIKey is WZVZYFIQNKKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O/c1-19(2)28-29(20(3)4)31(22(7)8,23(9)10)32(24(11)12,25(13)14)33(26(15)16,34-27(17)18)30(28)21(5)6/h19-27,29H,1-18H3.
What are the key properties of 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene?
1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene has a molecular weight of 476.87 g/mol, XLogP of 10.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,5,6-octa(propan-2-yl)-3-propan-2-yloxycyclohexene is sourced from PubChem (CID 70523639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).