4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane

C35H62O — CID 159517528

IUPAC4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCCc2ccccc21.CC(C)(C)C1CCOc2ccccc21
InChIInChI=1S/C14H20.C13H18O.4C2H6/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;4*1-2/h4-5,7,9,13H,6,8,10H2,1-3H3;4-7,11H,8-9H2,1-3H3;4*1-2H3
InChIKeyMBJWRTCYMCDSPR-UHFFFAOYSA-N
MW498.88 g/mol
LogP11.86
Rot. Bonds

About 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane

4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane (PubChem CID 159517528) has the molecular formula C35H62O and a molecular weight of 498.88 g/mol. Its IUPAC name is 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane.

Molecular Properties

Compound Name4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
PubChem CID159517528
Molecular FormulaC35H62O
Molecular Weight498.88 g/mol
Exact Mass498.48
IUPAC Name4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCCc2ccccc21.CC(C)(C)C1CCOc2ccccc21
InChIInChI=1S/C14H20.C13H18O.4C2H6/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;4*1-2/h4-5,7,9,13H,6,8,10H2,1-3H3;4-7,11H,8-9H2,1-3H3;4*1-2H3
InChIKeyMBJWRTCYMCDSPR-UHFFFAOYSA-N
XLogP11.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
2-(8-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)naphthalene
CID 140851110
3,4-dihydro-2H-chromene;bis(2,2-dimethylpropane);ethane;1,2,3,4-tetrahydronaphthalene
CID 158908593
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
3,4-dihydro-2H-chromene;ethane
CID 91076984
1-(6-methylundecan-6-yl)-1,2,3,4-tetrahydronaphthalene
CID 142140914
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161
1-tert-butylcyclohexene;1-tert-butyl-2,3-dihydro-1H-indene
CID 159886761
6-(7-bicyclo[2.2.1]heptanyl)-4-tert-butyl-3,4-dihydro-2H-chromene
CID 59692119
1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane
CID 160824338
ethane;[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 144973609

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The IUPAC name of 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane (CID 159517528) is 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane.
What is the SMILES notation for 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The canonical SMILES for 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane is CC.CC.CC.CC.CC(C)(C)C1CCCc2ccccc21.CC(C)(C)C1CCOc2ccccc21.
What is the InChIKey of 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The InChIKey is MBJWRTCYMCDSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C13H18O.4C2H6/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;4*1-2/h4-5,7,9,13H,6,8,10H2,1-3H3;4-7,11H,8-9H2,1-3H3;4*1-2H3.
What are the key properties of 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane has a molecular weight of 498.88 g/mol, XLogP of 11.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane is sourced from PubChem (CID 159517528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).