4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane

C29H50O — CID 143203342

IUPAC4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane
SMILESCCCC1C(CC)COC12C1=CCC(C)=CC=C1CC2(C)C.CCCCCCCC
InChIInChI=1S/C21H32O.C8H18/c1-6-8-18-16(7-2)14-22-21(18)19-12-10-15(3)9-11-17(19)13-20(21,4)5;1-3-5-7-8-6-4-2/h9,11-12,16,18H,6-8,10,13-14H2,1-5H3;3-8H2,1-2H3
InChIKeyYUJASQHHGYMHBE-UHFFFAOYSA-N
MW414.72 g/mol
LogP9.20
Rot. Bonds8

About 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane

4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane (PubChem CID 143203342) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane.

Molecular Properties

Compound Name4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane
PubChem CID143203342
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Name4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane
SMILESCCCC1C(CC)COC12C1=CCC(C)=CC=C1CC2(C)C.CCCCCCCC
InChIInChI=1S/C21H32O.C8H18/c1-6-8-18-16(7-2)14-22-21(18)19-12-10-15(3)9-11-17(19)13-20(21,4)5;1-3-5-7-8-6-4-2/h9,11-12,16,18H,6-8,10,13-14H2,1-5H3;3-8H2,1-2H3
InChIKeyYUJASQHHGYMHBE-UHFFFAOYSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 59.20
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

(1R,5R,7S)-9-methyl-8-methylidene-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 135043135
2-Methyl-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 87913141
2-Methyl-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
CID 87913142
5-Ethyl-6,12,13,18-tetramethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12,14-tetraene
CID 91024593
2-[(1-Ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene
CID 123240434
6-Methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene
CID 130253472
(1R,5S,7R,12R)-7-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-10,13-diene
CID 140937731
(1R,5S,7R)-7-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-10,13-diene
CID 140937744
4-[(1Z)-buta-1,3-dienyl]-2-butan-2-yl-8-ethenyl-5,6-dimethyl-7-[(Z)-prop-1-enyl]-3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan
CID 143368889
Ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene
CID 170982226
(6R)-6-[(1R,3aR,4E,7aR)-7a-methyl-4-[(2E)-2-(4-methylideneoxolan-3-ylidene)ethylidene]-2,3,3a,7-tetrahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 10832991
4'-Ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane]
CID 143203343

Frequently Asked Questions

What is the IUPAC name of 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane?
The IUPAC name of 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane (CID 143203342) is 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane.
What is the SMILES notation for 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane?
The canonical SMILES for 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane is CCCC1C(CC)COC12C1=CCC(C)=CC=C1CC2(C)C.CCCCCCCC.
What is the InChIKey of 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane?
The InChIKey is YUJASQHHGYMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O.C8H18/c1-6-8-18-16(7-2)14-22-21(18)19-12-10-15(3)9-11-17(19)13-20(21,4)5;1-3-5-7-8-6-4-2/h9,11-12,16,18H,6-8,10,13-14H2,1-5H3;3-8H2,1-2H3.
What are the key properties of 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane?
4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane has a molecular weight of 414.72 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethyl-2,2,6-trimethyl-3'-propylspiro[1,5-dihydroazulene-3,2'-oxolane];octane is sourced from PubChem (CID 143203342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).