1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H30O — CID 140771732

IUPAC1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC#CCOC1CCC2CCCCC2C1CCCCC
InChIInChI=1S/C18H30O/c1-3-5-6-11-17-16-10-8-7-9-15(16)12-13-18(17)19-14-4-2/h2,15-18H,3,5-14H2,1H3
InChIKeyYGLVGFCKRQGLLB-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.80
Rot. Bonds6

About 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 140771732) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID140771732
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC#CCOC1CCC2CCCCC2C1CCCCC
InChIInChI=1S/C18H30O/c1-3-5-6-11-17-16-10-8-7-9-15(16)12-13-18(17)19-14-4-2/h2,15-18H,3,5-14H2,1H3
InChIKeyYGLVGFCKRQGLLB-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne
CID 144586969
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
2-methoxy-4-methyl-1-prop-2-ynoxycyclohexane
CID 144854044
9-butyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59963526
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
9-propyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 172560711
(2R,3R,4R,5R)-5-hexyl-2-methoxy-4-prop-2-ynoxyoxolan-3-ol
CID 10890525
(2-cyclohexyl-3-pentylcyclopentyl)cyclohexane
CID 58552183
2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70637827

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 140771732) is 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C#CCOC1CCC2CCCCC2C1CCCCC.
What is the InChIKey of 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is YGLVGFCKRQGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-3-5-6-11-17-16-10-8-7-9-15(16)12-13-18(17)19-14-4-2/h2,15-18H,3,5-14H2,1H3.
What are the key properties of 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 262.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 140771732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).