6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene

C29H24O — CID 166096131

IUPAC6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene
SMILESCCC(C)c1cccc2c3cc4oc5ccccc5c4cc3c3cccc(C)c3c12
InChIInChI=1S/C29H24O/c1-4-17(2)19-11-8-13-22-24-16-27-25(20-10-5-6-14-26(20)30-27)15-23(24)21-12-7-9-18(3)28(21)29(19)22/h5-17H,4H2,1-3H3
InChIKeyBTVJRRDRSKXKBE-UHFFFAOYSA-N
MW388.51 g/mol
LogP8.87
Rot. Bonds2

About 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene

6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene (PubChem CID 166096131) has the molecular formula C29H24O and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene.

Molecular Properties

Compound Name6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene
PubChem CID166096131
Molecular FormulaC29H24O
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Name6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene
SMILESCCC(C)c1cccc2c3cc4oc5ccccc5c4cc3c3cccc(C)c3c12
InChIInChI=1S/C29H24O/c1-4-17(2)19-11-8-13-22-24-16-27-25(20-10-5-6-14-26(20)30-27)15-23(24)21-12-7-9-18(3)28(21)29(19)22/h5-17H,4H2,1-3H3
InChIKeyBTVJRRDRSKXKBE-UHFFFAOYSA-N
XLogP8.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene with MolForge

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Related Compounds

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CID 161172312
4-[(2S)-butan-2-yl]dibenzofuran
CID 142504734
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
CID 176752952
9-butan-2-yl-2-methoxydibenzofuran-3-amine
CID 91524246
19,20-dimethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154959627
1-methyl-8-(2-methyldibenzofuran-3-yl)dibenzofuran
CID 175613523
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
ethane;1-propan-2-yldibenzofuran
CID 142343182
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
CID 158243493
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
1-dibenzofuran-2-ylpropan-2-amine
CID 42647881

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene?
The IUPAC name of 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene (CID 166096131) is 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene.
What is the SMILES notation for 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene?
The canonical SMILES for 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene is CCC(C)c1cccc2c3cc4oc5ccccc5c4cc3c3cccc(C)c3c12.
What is the InChIKey of 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene?
The InChIKey is BTVJRRDRSKXKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O/c1-4-17(2)19-11-8-13-22-24-16-27-25(20-10-5-6-14-26(20)30-27)15-23(24)21-12-7-9-18(3)28(21)29(19)22/h5-17H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene?
6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene has a molecular weight of 388.51 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene is sourced from PubChem (CID 166096131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).